N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 567409
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1c(nc(cc1N1CCC(NC(c2c([nH]nc2C)C)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H33N7/c1-14-13-19(24-21(22-14)28-9-5-6-10-28)27-11-7-18(8-12-27)23-15(2)20-16(3)25-26-17(20)4/h13,15,18,23H,5-12H2,1-4H3,(H,25,26)
• InChIKey: HPLIDKYMCAYRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.018575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3851788
• LogD (pH = 7.4): 0.12537183
• Log P: 2.4961562
• 摩尔折射率: 116.5879 cm^3
• 极化性: 42.825283 Å^3
• 极化表面积: 72.97 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: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.95
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5