N-[2-(2-hydroxyethoxy)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 630324
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(ncc(C(=O)NCCOCCO)cn1)c1cnccc1
• Canonical SMILES: OCCOCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C14H16N4O3/c19-5-7-21-6-4-16-14(20)12-9-17-13(18-10-12)11-2-1-3-15-8-11/h1-3,8-10,19H,4-7H2,(H,16,20)
• InChIKey: RXNKDLLVMCFCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.064319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6417771
• LogD (pH = 7.4): -0.633563
• Log P: -0.6334562
• 摩尔折射率: 87.2874 cm^3
• 极化性: 29.465275 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.91
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7