N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 492806
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C19H15FN6O/c1-26(11-17-24-15-3-2-14(20)8-16(15)25-17)19(27)13-9-22-18(23-10-13)12-4-6-21-7-5-12/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: PEFCZZWHFNPYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.068995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6265247
• LogD (pH = 7.4): 1.7764304
• Log P: 1.7788233
• 摩尔折射率: 107.9148 cm^3
• 极化性: 38.000214 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4