N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 633468
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(nc(nc1)Cn1ncnc1)O)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cnc(nc1O)Cn1cncn1)C)C)C
• InChI: InChI=1S/C16H19N7O2S/c1-9(14-10(2)26-11(3)20-14)22(4)16(25)12-5-18-13(21-15(12)24)6-23-8-17-7-19-23/h5,7-9H,6H2,1-4H3,(H,18,21,24)
• InChIKey: HJGDMMUJGIFGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-hydroxy-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.766978
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9430617
• LogD (pH = 7.4): 1.9463634
• Log P: 1.9465898
• 摩尔折射率: 109.379 cm^3
• 极化性: 35.818546 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.54
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5