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

• ChemBase编号: 513568
• 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)NC1CN(C(=O)CC1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCC(=O)N(C1)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)26-9-7-16-17(12-26)23-19(14-4-3-8-21-10-14)24-20(16)22-15-5-6-18(28)25(2)11-15/h3-4,8,10,15H,5-7,9,11-12H2,1-2H3,(H,22,23,24)
• InChIKey: YCGKABSDBSWZQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.198719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31621528
• LogD (pH = 7.4): 0.33874923
• Log P: 0.3390437
• 摩尔折射率: 116.9409 cm^3
• 极化性: 40.279045 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: -0.65
• LOG S: -2.73
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3