5,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 855010
• 分子式: C15H23N7S
• 平均质量: 333.45502
• 单一同位素质量: 333.17356477
• SMILES: n1c(nc(c(c1NCCSc1n(cnn1)C)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCCSc1nncn1C)N1CCCC1
• InChI: InChI=1S/C15H23N7S/c1-11-12(2)18-14(22-7-4-5-8-22)19-13(11)16-6-9-23-15-20-17-10-21(15)3/h10H,4-9H2,1-3H3,(H,16,18,19)
• InChIKey: UEVBFUJKVXQCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27542502
• LogD (pH = 7.4): 1.5979494
• Log P: 1.953647
• 摩尔折射率: 99.37 cm^3
• 极化性: 35.044395 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.29
• LOG S: -3.59
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6