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

• ChemBase编号: 385871
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1nc(nc(c1)C)C)CC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cc(C)nc(n1)C)CC
• InChI: InChI=1S/C19H23N5O2/c1-5-24(19(25)17-10-12(2)20-13(3)21-17)9-8-18-22-15-7-6-14(26-4)11-16(15)23-18/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,23)
• InChIKey: NGZMTLMBXVPVAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4947977
• LogD (pH = 7.4): 1.9437282
• Log P: 1.9546014
• 摩尔折射率: 99.1993 cm^3
• 极化性: 38.6963 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6