4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 569015
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(Cc2[nH]nc(c2)C)C)cn1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1csc(n1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H18N6O2S/c1-8(4-11-5-9(2)21-22-11)18-15(23)12-6-17-14(20-16(12)24)13-7-25-10(3)19-13/h5-8H,4H2,1-3H3,(H,18,23)(H,21,22)(H,17,20,24)
• InChIKey: SXYYOVSGTIUNTH-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-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.593623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1790955
• LogD (pH = 7.4): 2.1801376
• Log P: 2.1804245
• 摩尔折射率: 105.7332 cm^3
• 极化性: 35.574303 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5