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

• ChemBase ID: 735502
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](C1CCCCC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C22H29N5O/c1-15(17-7-4-3-5-8-17)24-22-19-10-12-27(16(2)28)14-20(19)25-21(26-22)18-9-6-11-23-13-18/h6,9,11,13,15,17H,3-5,7-8,10,12,14H2,1-2H3,(H,24,25,26)/t15-/m1/s1
• InChIKey: IQSPQZDOAHSBTC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1R)-1-cyclohexylethyl]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)-1-cyclohexylethyl]amino}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N-[(1R)-1-cyclohexylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.141718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.184813
• LogD (pH = 7.4): 3.2077107
• Log P: 3.2080102
• Molar Refractivity: 122.2489 cm^3
• Polarizability: 42.74226 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.49
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4