2-(4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 557280
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2ncccc2C(=O)N)c2c(n1)CNCC2
• InChI: InChI=1S/C18H23N7O/c1-12-22-15-11-20-6-4-13(15)18(23-12)25-9-7-24(8-10-25)17-14(16(19)26)3-2-5-21-17/h2-3,5,20H,4,6-11H2,1H3,(H2,19,26)
• InChIKey: OBKWWYZRHZAIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3865187
• LogD (pH = 7.4): 0.49198082
• Log P: 1.0924115
• 摩尔折射率: 101.9078 cm^3
• 极化性: 37.00953 Å^3
• 极化表面积: 100.27 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: 2
• Log P: -0.88
• LOG S: -2.33
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 3