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

• ChemBase编号: 552979
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(c(C(=O)NCc2nc(cs2)CC)cnc1c1ncccc1)O
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C16H15N5O2S/c1-2-10-9-24-13(20-10)8-19-15(22)11-7-18-14(21-16(11)23)12-5-3-4-6-17-12/h3-7,9H,2,8H2,1H3,(H,19,22)(H,18,21,23)
• InChIKey: WMIXJKPCWZLMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.608973
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8875306
• LogD (pH = 7.4): 2.8874302
• Log P: 2.8876925
• 摩尔折射率: 100.2404 cm^3
• 极化性: 34.226086 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: 2.23
• LOG S: -3.59
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5