3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol

• ChemBase编号: 850105
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCN(Cc3c(nc4c(c3)ccc(c4)C)O)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C19H23N7O/c1-12-2-3-13-9-14(18(27)22-15(13)8-12)11-25-4-6-26(7-5-25)17-10-16(20)23-19(21)24-17/h2-3,8-10H,4-7,11H2,1H3,(H,22,27)(H4,20,21,23,24)
• InChIKey: TXSXARVTKNEVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol
• IUPAC传统名: 3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol
• 别名: 3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.697118
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.73685604
• LogD (pH = 7.4): 2.1701763
• Log P: 2.9011893
• 摩尔折射率: 109.0443 cm^3
• 极化性: 40.526783 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.2
• LOG S: -2.74
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 3