N-(2,3-dimethylpyridin-4-yl)-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 438500
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(ccn1)C)CN(Cc1cc(C(=O)Nc2c(c(ncc2)C)C)ccc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cccc(c1)C(=O)Nc1ccnc(c1C)C
• InChI: InChI=1S/C21H25N5O/c1-15-16(2)22-9-8-19(15)24-21(27)18-7-5-6-17(12-18)13-25(3)14-20-23-10-11-26(20)4/h5-12H,13-14H2,1-4H3,(H,22,24,27)
• InChIKey: WPRKYHMOFNXDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylpyridin-4-yl)-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,3-dimethylpyridin-4-yl)-3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)benzamide
• 别名: N-(2,3-dimethylpyridin-4-yl)-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• 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
• Acid pKa: 13.496628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40053058
• LogD (pH = 7.4): 2.2032647
• Log P: 2.336492
• 摩尔折射率: 109.4011 cm^3
• 极化性: 40.783245 Å^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.2