1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 627934
• 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)c1ncccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCCC(C1)C(=O)N)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)25-10-7-15-17(12-25)23-19(16-6-2-3-8-22-16)24-20(15)26-9-4-5-14(11-26)18(21)28/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H2,21,28)
• InChIKey: BQGSRTNSQIWYKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2270502
• LogD (pH = 7.4): 1.228256
• Log P: 1.2282714
• 摩尔折射率: 115.998 cm^3
• 极化性: 40.285152 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.784114

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.63
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 3