5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine

• ChemBase编号: 679792
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(c2nc(ncc2C)NCCCSc2ccccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCCSc1ccccc1
• InChI: InChI=1S/C17H20N6S/c1-13-11-19-17(22-15(13)16-20-12-21-23(16)2)18-9-6-10-24-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,19,22)
• InChIKey: WAGGWTWCVQAKDO-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-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(phenylthio)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.219446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.252393
• LogD (pH = 7.4): 3.2527966
• Log P: 3.2528017
• 摩尔折射率: 122.4729 cm^3
• 极化性: 37.574028 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.62
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7