2-(dimethylamino)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 612080
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c(nc(nc1)N(C)C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnc(nc2C)N(C)C)nnc1C
• InChI: InChI=1S/C15H23N7OS/c1-6-22-11(3)19-20-15(22)24-8-7-16-13(23)12-9-17-14(21(4)5)18-10(12)2/h9H,6-8H2,1-5H3,(H,16,23)
• InChIKey: RNSVHBBDNSUPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5199346
• LogD (pH = 7.4): 0.5213632
• Log P: 0.5213815
• 摩尔折射率: 99.4449 cm^3
• 极化性: 35.661095 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7