N-ethyl-4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 578648
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(CCOC)CC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccn1)CC
• InChI: InChI=1S/C15H18N4O3/c1-3-19(8-9-22-2)15(21)11-10-17-13(18-14(11)20)12-6-4-5-7-16-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20)
• InChIKey: MMIVRGOTDGCIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.611533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0278618
• LogD (pH = 7.4): 2.0276377
• Log P: 2.0278974
• 摩尔折射率: 92.5628 cm^3
• 极化性: 31.295723 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 0.0
• LOG S: -2.71
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6