N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 435133
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H23N5O/c1-15-17(20(26)25(3)14-19-22-10-11-24(19)2)7-4-8-18(15)23-13-16-6-5-9-21-12-16/h4-12,23H,13-14H2,1-3H3
• InChIKey: IUJVUTCXTAYFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.0440953
• LogD (pH = 7.4): 1.6483752
• Log P: 1.6670841
• 摩尔折射率: 104.4116 cm^3
• 极化性: 38.447758 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6