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

• ChemBase编号: 767471
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2nc[nH]c2C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C20H31N7/c1-3-16-12-19(25-20(24-16)27-8-4-5-9-27)26-10-6-17(7-11-26)21-13-18-15(2)22-14-23-18/h12,14,17,21H,3-11,13H2,1-2H3,(H,22,23)
• InChIKey: BHEHKBSNWDXNLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.72
• LOG S: -3.21
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.9963958
• LogD (pH = 7.4): 0.75792456
• Log P: 2.3075647
• 摩尔折射率: 110.9497 cm^3
• 极化性: 41.072357 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.324616
• 质子受体: 6
• 质子供体: 2