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

• ChemBase编号: 504002
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(c(C(=O)NCc2sc(nc2CC)C)cnc1c1cnccc1)O
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C17H17N5O2S/c1-3-13-14(25-10(2)21-13)9-20-16(23)12-8-19-15(22-17(12)24)11-5-4-6-18-7-11/h4-8H,3,9H2,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: LDSSMHIPAJFEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.742943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.706433
• LogD (pH = 7.4): 2.7154818
• Log P: 2.7157934
• 摩尔折射率: 105.5102 cm^3
• 极化性: 35.97308 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5