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

• ChemBase编号: 567901
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(nc(nc(c1)CN)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: NCc1cc(nc(n1)C)N(Cc1nccn1C)C
• InChI: InChI=1S/C12H18N6/c1-9-15-10(7-13)6-11(16-9)18(3)8-12-14-4-5-17(12)2/h4-6H,7-8,13H2,1-3H3
• InChIKey: HUBNRUBOYGVLEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.701714
• LogD (pH = 7.4): -0.46560377
• Log P: 0.6466241
• 摩尔折射率: 71.8311 cm^3
• 极化性: 26.655895 Å^3
• 极化表面积: 72.86 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: 1
• Log P: -0.91
• LOG S: -0.52
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4