N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 482015
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCc1[nH]c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-9-7-14(20-10(2)19-9)16(23)18-6-5-15-21-12-4-3-11(17)8-13(12)22-15/h3-4,7-8H,5-6H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: RVPIWPJMQLSECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.702863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9765875
• LogD (pH = 7.4): 2.1271496
• Log P: 2.1295028
• 摩尔折射率: 87.8956 cm^3
• 极化性: 34.374165 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.27
• LOG S: -3.54
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4