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

• ChemBase编号: 545782
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: [nH]1c(=O)c2c(nc1NCC1(N3CCN(CC3)C)CCCCC1)CNCC2
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C19H32N6O/c1-24-9-11-25(12-10-24)19(6-3-2-4-7-19)14-21-18-22-16-13-20-8-5-15(16)17(26)23-18/h20H,2-14H2,1H3,(H2,21,22,23,26)
• InChIKey: NUOLDACEDPFNQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.176847
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.855466
• LogD (pH = 7.4): -1.3642582
• Log P: 0.095956504
• 摩尔折射率: 104.3165 cm^3
• 极化性: 40.21915 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.21
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4