6-(aminomethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 824630
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: C1(C(C1)(C)C)(CNc1nc(nc(c1)CN)C)c1ccccc1
• Canonical SMILES: NCc1cc(NCC2(CC2(C)C)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C18H24N4/c1-13-21-15(10-19)9-16(22-13)20-12-18(11-17(18,2)3)14-7-5-4-6-8-14/h4-9H,10-12,19H2,1-3H3,(H,20,21,22)
• InChIKey: YJSXIYYALMXNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25818533
• LogD (pH = 7.4): 1.9428848
• Log P: 3.0428195
• 摩尔折射率: 91.264 cm^3
• 极化性: 34.657 Å^3
• 极化表面积: 63.83 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.02
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5