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

• ChemBase编号: 533987
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(c(C(=O)NC(c2nc(cs2)C)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C16H15N5O2S/c1-9-8-24-16(19-9)10(2)20-14(22)12-7-18-13(21-15(12)23)11-4-3-5-17-6-11/h3-8,10H,1-2H3,(H,20,22)(H,18,21,23)
• InChIKey: NDIHSRDTASMTED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.739854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3679955
• LogD (pH = 7.4): 2.3758082
• Log P: 2.3761053
• 摩尔折射率: 100.4794 cm^3
• 极化性: 34.21962 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 2.06
• LOG S: -3.45
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4