4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 631226
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: C(=O)(NC(c1ccncc1)c1ccccc1)c1c(ncnc1)C
• Canonical SMILES: Cc1ncncc1C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C18H16N4O/c1-13-16(11-20-12-21-13)18(23)22-17(14-5-3-2-4-6-14)15-7-9-19-10-8-15/h2-12,17H,1H3,(H,22,23)
• InChIKey: PCMAFUMNXIWCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.255095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4401586
• LogD (pH = 7.4): 1.5448995
• Log P: 1.5464629
• 摩尔折射率: 88.0274 cm^3
• 极化性: 33.26108 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.78
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4