3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(6-methylpyridin-3-yl)benzamide

• ChemBase编号: 575894
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(Nc1cnc(cc1)C)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1cccc(c1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H21N5O/c1-15-6-7-18(12-23-15)24-20(26)17-5-3-4-16(10-17)13-25(2)14-19-11-21-8-9-22-19/h3-12H,13-14H2,1-2H3,(H,24,26)
• InChIKey: XBKPGYYGVJJDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(6-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(6-methylpyridin-3-yl)benzamide
• 别名: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(6-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.835783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48754674
• LogD (pH = 7.4): 1.2682711
• Log P: 1.2908252
• 摩尔折射率: 102.3454 cm^3
• 极化性: 38.649815 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6