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

• ChemBase编号: 691311
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c23-15-11-22(9-8-19-15)17-13-6-7-18-10-14(13)20-16(21-17)12-4-2-1-3-5-12/h1-5,18H,6-11H2,(H,19,23)
• InChIKey: VTBLDSCJEBRJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.67

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.0013685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81286466
• LogD (pH = 7.4): 0.9424571
• Log P: 1.7361923
• 摩尔折射率: 99.7454 cm^3
• 极化性: 34.033188 Å^3
• 极化表面积: 70.15 Å^2