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

• ChemBase编号: 313337
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCc2ccncc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C17H17N5O2S/c1-11-21-14(10-25-11)15-20-9-13(17(24)22-15)16(23)19-6-2-3-12-4-7-18-8-5-12/h4-5,7-10H,2-3,6H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: CEZISFXVLMTJGB-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-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(3-pyridin-4-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.594466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6564648
• LogD (pH = 7.4): 2.7720964
• Log P: 2.7741508
• 摩尔折射率: 105.4917 cm^3
• 极化性: 36.071182 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.61
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6