5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 462808
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2nc(ncc2C)NCC(N2CCCC2)c2cnccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H25N7/c1-15-12-22-20(25-19(15)17-7-9-24-26(17)2)23-14-18(27-10-3-4-11-27)16-6-5-8-21-13-16/h5-9,12-13,18H,3-4,10-11,14H2,1-2H3,(H,22,23,25)
• InChIKey: XTULGIWGMLOYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.409669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6987996
• LogD (pH = 7.4): 1.0675695
• Log P: 2.0866675
• 摩尔折射率: 119.1344 cm^3
• 极化性: 41.510773 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.44
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6