2-(2H-1,2,3-benzotriazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 440302
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H19N7O/c1-13(16-11-22-20(24-14(16)2)15-7-9-21-10-8-15)23-19(28)12-27-25-17-5-3-4-6-18(17)26-27/h3-11,13H,12H2,1-2H3,(H,23,28)
• InChIKey: SQNDNUDQEOXWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.346578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0675457
• LogD (pH = 7.4): 2.0702388
• Log P: 2.0702736
• 摩尔折射率: 125.9411 cm^3
• 极化性: 41.286507 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5