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

• ChemBase编号: 456930
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C12H19N5O/c1-16-4-6-17(7-5-16)12-14-10-8-13-3-2-9(10)11(18)15-12/h13H,2-8H2,1H3,(H,14,15,18)
• InChIKey: KDOQTIYLHKIOBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.085399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6847773
• LogD (pH = 7.4): -2.3057837
• Log P: -1.339453
• 摩尔折射率: 70.6883 cm^3
• 极化性: 26.54069 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.35
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 1