N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 318611
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2ncc(nc2)C)cccn1
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-15-11-23-18(13-22-15)20(26)24-12-17-9-6-10-21-19(17)25(2)14-16-7-4-3-5-8-16/h3-11,13H,12,14H2,1-2H3,(H,24,26)
• InChIKey: ZZMHXDZGVCKLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.796734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3746778
• LogD (pH = 7.4): 2.039534
• Log P: 2.063213
• 摩尔折射率: 101.7492 cm^3
• 极化性: 38.088165 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6