2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}butanamide

• ChemBase编号: 412597
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCNc1c(cncc1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C21H27N5O/c1-4-18(26-19-9-7-6-8-17(19)25-20(26)5-2)21(27)24-13-12-23-16-10-11-22-14-15(16)3/h6-11,14,18H,4-5,12-13H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WBGJLJFVCJUPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.382176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.338289
• LogD (pH = 7.4): 1.91618
• Log P: 2.863032
• 摩尔折射率: 107.9213 cm^3
• 极化性: 42.11425 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.94
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8