N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 504360
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: n1c(c(C(=O)NCCOc2c(Cl)cccc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCOc1ccccc1Cl
• InChI: InChI=1S/C18H15ClN4O3/c19-14-5-1-2-6-15(14)26-9-8-21-17(24)13-11-22-16(23-18(13)25)12-4-3-7-20-10-12/h1-7,10-11H,8-9H2,(H,21,24)(H,22,23,25)
• InChIKey: AJVADWOOBRNNEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.749702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3293283
• LogD (pH = 7.4): 3.3370197
• Log P: 3.3373108
• 摩尔折射率: 107.603 cm^3
• 极化性: 37.240913 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6