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

• ChemBase编号: 462414
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(c1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1cc(nc(n1)C)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C16H20N6/c1-10-4-5-13-14(6-10)21-15(20-13)9-22(3)16-7-12(8-17)18-11(2)19-16/h4-7H,8-9,17H2,1-3H3,(H,20,21)
• InChIKey: UUQHLUCFNFGUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65685827
• LogD (pH = 7.4): 1.2941316
• Log P: 2.3932545
• 摩尔折射率: 87.9313 cm^3
• 极化性: 34.171883 Å^3
• 极化表面积: 83.72 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.36
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4