N-ethyl-2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 787861
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1C)NCc1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-3-26(16-18-9-12-23-13-10-18)22(27)20-7-4-8-21(17(20)2)25-15-19-6-5-11-24-14-19/h4-14,25H,3,15-16H2,1-2H3
• InChIKey: VGIMIOBKKKOTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4439824
• LogD (pH = 7.4): 2.6251895
• Log P: 2.6278472
• 摩尔折射率: 109.8248 cm^3
• 极化性: 40.821873 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7