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

• ChemBase编号: 463479
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c(ncnc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cncnc2C)nnc1C
• InChI: InChI=1S/C13H18N6OS/c1-4-19-10(3)17-18-13(19)21-6-5-15-12(20)11-7-14-8-16-9(11)2/h7-8H,4-6H2,1-3H3,(H,15,20)
• InChIKey: VFAWZGXAMUZJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26592365
• LogD (pH = 7.4): -0.2654549
• Log P: -0.26544836
• 摩尔折射率: 85.0703 cm^3
• 极化性: 30.841103 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.96
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6