2-amino-6-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 507637
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(N2CCN(Cc3cnc(nc3)c3cc(ccc3)C)CC2)cc(nc1N)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C20H23N7O/c1-14-3-2-4-16(9-14)19-22-11-15(12-23-19)13-26-5-7-27(8-6-26)17-10-18(28)25-20(21)24-17/h2-4,9-12H,5-8,13H2,1H3,(H3,21,24,25,28)
• InChIKey: HPPJTUYJYIOPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.5525465
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.2089014
• LogD (pH = 7.4): 3.4081094
• Log P: 3.499474
• 摩尔折射率: 122.1845 cm^3
• 极化性: 41.265694 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.95
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4