N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 313976
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1(c(nnc1C)SCCNC(=O)c1nc(nc(c1)C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cc(C)nc(n2)C)nnc1C
• InChI: InChI=1S/C14H20N6OS/c1-5-20-11(4)18-19-14(20)22-7-6-15-13(21)12-8-9(2)16-10(3)17-12/h8H,5-7H2,1-4H3,(H,15,21)
• InChIKey: ZXUPHKVKYBDAKH-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}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.104311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59048563
• LogD (pH = 7.4): 0.5910461
• Log P: 0.5910533
• 摩尔折射率: 89.3227 cm^3
• 极化性: 32.60262 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: 0.84
• LOG S: -2.25
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6