N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 516646
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1C)NCc1ccccn1)C
• InChI: InChI=1S/C20H23N5O/c1-14-11-23-19(24-14)13-25(3)20(26)17-8-6-9-18(15(17)2)22-12-16-7-4-5-10-21-16/h4-11,22H,12-13H2,1-3H3,(H,23,24)
• InChIKey: RGLLVMYJXUZJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0121508
• LogD (pH = 7.4): 1.6368427
• Log P: 1.65625
• 摩尔折射率: 103.5842 cm^3
• 极化性: 38.45344 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.39
• LOG S: -1.64
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6