4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 776907
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC2CCNCC2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C15H19N5O2S/c1-9-19-12(8-23-9)13-17-7-11(15(22)20-13)14(21)18-6-10-2-4-16-5-3-10/h7-8,10,16H,2-6H2,1H3,(H,18,21)(H,17,20,22)
• InChIKey: SOPOGJFKVXKQAN-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-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703629
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6976775
• LogD (pH = 7.4): -0.9110758
• Log P: 1.2472849
• 摩尔折射率: 98.6544 cm^3
• 极化性: 33.71253 Å^3
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.19
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 4