4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 791317
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCC1CCCN1C
• InChI: InChI=1S/C21H26N6O/c1-26-12-4-6-17(26)8-10-22-21-23-11-9-20(25-21)16-14-24-27(15-16)18-5-3-7-19(13-18)28-2/h3,5,7,9,11,13-15,17H,4,6,8,10,12H2,1-2H3,(H,22,23,25)
• InChIKey: ADYMPTOMRJWSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.663739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59543204
• LogD (pH = 7.4): 0.8773247
• Log P: 2.7066913
• 摩尔折射率: 112.5469 cm^3
• 极化性: 43.946175 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.33
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7