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

• ChemBase编号: 682331
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(N2CC(=O)N(CC2)c2ccccc2)c2c(ncn1)CNCC2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H19N5O/c23-16-11-21(8-9-22(16)13-4-2-1-3-5-13)17-14-6-7-18-10-15(14)19-12-20-17/h1-5,12,18H,6-11H2
• InChIKey: RWXNDLHLDQIFGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2429314
• LogD (pH = 7.4): 0.47202286
• Log P: 1.0367724
• 摩尔折射率: 89.0086 cm^3
• 极化性: 33.344627 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.53
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2