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

• ChemBase编号: 834817
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(c(C(=O)NCCc2nc(c(s2)C)C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-11(2)25-14(21-10)5-7-19-16(23)13-9-20-15(22-17(13)24)12-4-3-6-18-8-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,23)(H,20,22,24)
• InChIKey: PDKZSGVWXFEUCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.706631
• LogD (pH = 7.4): 2.715488
• Log P: 2.7157934
• 摩尔折射率: 105.7412 cm^3
• 极化性: 35.97512 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: 2.34
• LOG S: -3.79
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5