4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 462711
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CC(n3cncc3)CC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(C1)n1cncc1)N1CCCC1
• InChI: InChI=1S/C17H24N6/c1-13-14(2)19-17(21-7-3-4-8-21)20-16(13)22-9-5-15(11-22)23-10-6-18-12-23/h6,10,12,15H,3-5,7-9,11H2,1-2H3
• InChIKey: UGPJLHNTYBOUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(imidazol-1-yl)pyrrolidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2991261
• LogD (pH = 7.4): 2.090561
• Log P: 2.4447846
• 摩尔折射率: 93.5198 cm^3
• 极化性: 33.94689 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3