N-[(4-hydroxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 597536
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c1(ncc(C(=O)NCc2ccc(cc2)O)cn1)c1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H14N4O2/c22-15-5-3-12(4-6-15)8-21-17(23)14-10-19-16(20-11-14)13-2-1-7-18-9-13/h1-7,9-11,22H,8H2,(H,21,23)
• InChIKey: HYMDRSCBIMXNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(4-hydroxybenzyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6155803
• LogD (pH = 7.4): 1.6203293
• Log P: 1.6239451
• 摩尔折射率: 96.5451 cm^3
• 极化性: 32.79359 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.9
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4