1-butyl-4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 531758
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-3-11-25-12-13-26(15-19(25)27)21-17-9-10-22-14-18(17)23-20(24-21)16-7-5-4-6-8-16/h4-8,22H,2-3,9-15H2,1H3
• InChIKey: KODKWPZCHXCXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-butyl-4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-butyl-4-(2-phenyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68596494
• LogD (pH = 7.4): 2.4412804
• Log P: 3.2350116
• 摩尔折射率: 118.5157 cm^3
• 极化性: 41.40468 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5