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

• ChemBase编号: 377223
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(cc(nc1N)N1CCN(Cc2nc(ccc2O)C)CC1)N1CCCC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCN(CC1)c1cc(nc(n1)N)N1CCCC1)O
• InChI: InChI=1S/C19H27N7O/c1-14-4-5-16(27)15(21-14)13-24-8-10-26(11-9-24)18-12-17(22-19(20)23-18)25-6-2-3-7-25/h4-5,12,27H,2-3,6-11,13H2,1H3,(H2,20,22,23)
• InChIKey: BRSCOBQWWRGZEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.29

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.363002
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.4142991
• LogD (pH = 7.4): 1.7572213
• Log P: 1.7701305
• 摩尔折射率: 108.9499 cm^3
• 极化性: 39.664116 Å^3
• 极化表面积: 94.64 Å^2