N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 580594
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(c2c(CNC(=O)c3nc(nc(c3)C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H18N6O/c1-13-10-17(25-14(2)24-13)20(27)22-11-15-6-5-9-21-19(15)26-12-23-16-7-3-4-8-18(16)26/h3-10,12H,11H2,1-2H3,(H,22,27)
• InChIKey: UDKXRUBLTKBLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.014293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3096786
• LogD (pH = 7.4): 2.455779
• Log P: 2.458056
• 摩尔折射率: 112.2146 cm^3
• 极化性: 39.360725 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.24
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4