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

• ChemBase编号: 547186
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1c(nc(cc1N1CCC(NC(c2nc(c[nH]2)C)CC)CC1)C)N1CCCC1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H33N7/c1-4-18(20-22-14-16(3)23-20)25-17-7-11-27(12-8-17)19-13-15(2)24-21(26-19)28-9-5-6-10-28/h13-14,17-18,25H,4-12H2,1-3H3,(H,22,23)
• InChIKey: JQPFDADLWCKRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7774823
• LogD (pH = 7.4): 1.221953
• Log P: 2.621819
• 摩尔折射率: 114.6317 cm^3
• 极化性: 42.91611 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.59
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6