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

• ChemBase ID: 496766
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H28N6O/c1-15(28)27-10-7-16-18(12-27)24-20(17-6-4-5-9-22-17)25-19(16)23-13-21(2)8-11-26(3)14-21/h4-6,9H,7-8,10-14H2,1-3H3,(H,23,24,25)
• InChIKey: KCFZSBFUZMOVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.367647
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3958083
• LogD (pH = 7.4): 0.30636176
• Log P: 1.792753
• Molar Refractivity: 121.6253 cm^3
• Polarizability: 42.43279 Å^3
• Polar Surface Area: 74.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.47
• Polar Surface Area: 74.25 Å^2