1-butyl-4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 793038
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-2-3-9-25-10-11-26(14-18(25)27)20-16-6-8-22-13-17(16)23-19(24-20)15-5-4-7-21-12-15/h4-5,7,12,22H,2-3,6,8-11,13-14H2,1H3
• InChIKey: WGITVHZRJLEDTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.51141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5482523
• LogD (pH = 7.4): 1.215069
• Log P: 2.0012445
• 摩尔折射率: 116.3588 cm^3
• 极化性: 40.50687 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.44
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5