1-{2-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 664865
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1c(N(Cc2cnc(nc2)NC)C)nccc1N1CC(CC1)O
• Canonical SMILES: CNc1ncc(cn1)CN(c1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C15H21N7O/c1-16-14-18-7-11(8-19-14)9-21(2)15-17-5-3-13(20-15)22-6-4-12(23)10-22/h3,5,7-8,12,23H,4,6,9-10H2,1-2H3,(H,16,18,19)
• InChIKey: VFJXWJNEIQIGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.821816
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.39629304
• LogD (pH = 7.4): 0.63790685
• Log P: 0.7496935
• 摩尔折射率: 92.1146 cm^3
• 极化性: 32.56884 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.19
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5