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

• ChemBase编号: 662374
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2ncnn2CCC)C)cn1)O
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C16H19N7O2S/c1-4-5-23-14(18-8-19-23)9(2)20-15(24)11-6-17-13(22-16(11)25)12-7-26-10(3)21-12/h6-9H,4-5H2,1-3H3,(H,20,24)(H,17,22,25)
• InChIKey: JAVDXCQYHTUHNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58463
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4639175
• LogD (pH = 7.4): 2.463684
• Log P: 2.46396
• 摩尔折射率: 119.4636 cm^3
• 极化性: 36.561424 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.7
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6