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

• ChemBase编号: 562107
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H22N6/c1-17-6-5-8-20(14-17)28-16-18(15-25-28)21-9-12-24-22(26-21)27(2)13-10-19-7-3-4-11-23-19/h3-9,11-12,14-16H,10,13H2,1-2H3
• InChIKey: YVSQQLFFMPLAFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.046625
• LogD (pH = 7.4): 4.289884
• Log P: 4.294166
• 摩尔折射率: 111.8969 cm^3
• 极化性: 43.67732 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 4.04
• LOG S: -4.05
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6