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

• ChemBase编号: 317869
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCC1CCCN1C
• InChI: InChI=1S/C21H26N6O/c1-26-13-3-4-17(26)9-11-22-21-23-12-10-20(25-21)16-14-24-27(15-16)18-5-7-19(28-2)8-6-18/h5-8,10,12,14-15,17H,3-4,9,11,13H2,1-2H3,(H,22,23,25)
• InChIKey: SCGUOAPIMXHPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.66374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5954321
• LogD (pH = 7.4): 0.87732464
• Log P: 2.7066913
• 摩尔折射率: 112.5469 cm^3
• 极化性: 43.942314 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