6-(aminomethyl)-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 656396
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(Nc1nc(nc(c1)CN)C)C(C)C
• Canonical SMILES: NCc1cc(nc(n1)C)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C18H24N6/c1-10(2)17(24-16-8-13(9-19)20-12(4)21-16)18-22-14-6-5-11(3)7-15(14)23-18/h5-8,10,17H,9,19H2,1-4H3,(H,22,23)(H,20,21,24)
• InChIKey: GXDXVZNNDYILNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.661705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12516703
• LogD (pH = 7.4): 2.0445437
• Log P: 3.1460686
• 摩尔折射率: 97.186 cm^3
• 极化性: 37.862663 Å^3
• 极化表面积: 92.51 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: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -2.58
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5