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

• ChemBase编号: 601757
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)O)cn1)c1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-17-7-5-14(6-8-17)3-1-10-21-19(25)16-12-22-18(23-13-16)15-4-2-9-20-11-15/h2,4-9,11-13,24H,1,3,10H2,(H,21,25)
• InChIKey: VKBFKKYXNIDSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-hydroxyphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-hydroxyphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4-hydroxyphenyl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.505501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3101199
• LogD (pH = 7.4): 2.3149986
• Log P: 2.3184838
• 摩尔折射率: 105.9011 cm^3
• 极化性: 36.478683 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.57
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6