N,5,6-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 634643
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1c(nc(c(c1N(CCn1c(ncc1)C)C)C)C)N1CCCC1
• Canonical SMILES: CN(c1nc(nc(c1C)C)N1CCCC1)CCn1ccnc1C
• InChI: InChI=1S/C17H26N6/c1-13-14(2)19-17(23-8-5-6-9-23)20-16(13)21(4)11-12-22-10-7-18-15(22)3/h7,10H,5-6,8-9,11-12H2,1-4H3
• InChIKey: VWFKIXBPSOMTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02495366
• LogD (pH = 7.4): 2.0727358
• Log P: 2.6196475
• 摩尔折射率: 95.3939 cm^3
• 极化性: 34.595993 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.15
• LOG S: -4.19
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5