1-(4-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 779860
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N[C@@H]1C[C@@H]2C[C@H]1CC2)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-13(27)26-8-6-17-19(12-26)24-20(16-3-2-7-22-11-16)25-21(17)23-18-10-14-4-5-15(18)9-14/h2-3,7,11,14-15,18H,4-6,8-10,12H2,1H3,(H,23,24,25)/t14-,15+,18+/m0/s1
• InChIKey: HIXTYOCDDRXBSB-HDMKZQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 7-acetyl-N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.92234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2548785
• LogD (pH = 7.4): 2.2776997
• Log P: 2.277998
• Molar Refractivity: 115.7163 cm^3
• Polarizability: 40.16998 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.5
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3