N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 770183
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H16N6O/c26-19(14-11-22-18(23-12-14)13-4-3-8-20-10-13)21-9-7-17-24-15-5-1-2-6-16(15)25-17/h1-6,8,10-12H,7,9H2,(H,21,26)(H,24,25)
• InChIKey: FXNNPPBWZCBUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.78398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3509543
• LogD (pH = 7.4): 1.58308
• Log P: 1.587046
• 摩尔折射率: 107.5011 cm^3
• 极化性: 38.35684 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5