5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 702278
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2nc(ncc2C)NCCn2c(cc3c2cccc3)C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H21N7/c1-13-11-21-19(24-17(13)18-22-12-23-25(18)3)20-8-9-26-14(2)10-15-6-4-5-7-16(15)26/h4-7,10-12H,8-9H2,1-3H3,(H,20,21,24)
• InChIKey: PWSIEXDWNKAKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(2-methylindol-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.430548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1900074
• LogD (pH = 7.4): 3.1903973
• Log P: 3.1904023
• 摩尔折射率: 125.9323 cm^3
• 极化性: 39.584553 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.8
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5