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

• ChemBase编号: 586722
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c(nc(nc1)C(C)(C)C)O)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnc(nc2O)C(C)(C)C)nnc1C
• InChI: InChI=1S/C16H24N6O2S/c1-6-22-10(2)20-21-15(22)25-8-7-17-12(23)11-9-18-14(16(3,4)5)19-13(11)24/h9H,6-8H2,1-5H3,(H,17,23)(H,18,19,24)
• InChIKey: RMVMHOFHPOENNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.888613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.775227
• LogD (pH = 7.4): 2.7755399
• Log P: 2.7756824
• 摩尔折射率: 101.1 cm^3
• 极化性: 36.982708 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7