4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 644828
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(CCn1ccc2c1cccc2)C)C
• InChI: InChI=1S/C20H22N6/c1-15-17(14-25(3)23-15)18-8-10-21-20(22-18)24(2)12-13-26-11-9-16-6-4-5-7-19(16)26/h4-11,14H,12-13H2,1-3H3
• InChIKey: MBIYALYGTBPIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[2-(indol-1-yl)ethyl]-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.551236
• LogD (pH = 7.4): 3.5530076
• Log P: 3.5530303
• 摩尔折射率: 115.4282 cm^3
• 极化性: 41.268635 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.62
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5