N-[(3S)-1-[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 497760
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)22-16-5-8-26(11-16)20-17-6-9-25(14(2)28)12-18(17)23-19(24-20)15-4-3-7-21-10-15/h3-4,7,10,16H,5-6,8-9,11-12H2,1-2H3,(H,22,27)/t16-/m0/s1
• InChIKey: AXUQUMCKOUEKLO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-[7-acetyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S)-1-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.062854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44758373
• LogD (pH = 7.4): 0.46746868
• Log P: 0.4677278
• 摩尔折射率: 116.2801 cm^3
• 极化性: 40.27864 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.16
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3