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

• ChemBase编号: 701441
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1ncccc1C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ncccc1C)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-14-6-5-10-23-18(14)12-24-20-16-8-11-27(15(2)28)13-19(16)25-21(26-20)17-7-3-4-9-22-17/h3-7,9-10H,8,11-13H2,1-2H3,(H,24,25,26)
• InChIKey: PUSHSMOVHHKNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-methylpyridin-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3-methylpyridin-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(3-methylpyridin-2-yl)methyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.909815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.309352
• LogD (pH = 7.4): 2.321289
• Log P: 2.3214428
• 摩尔折射率: 118.6878 cm^3
• 极化性: 41.042866 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.23
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4