2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide

• ChemBase编号: 366564
• 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(CNc2nccc(C(=O)N)c2)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1nccc(c1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-25(14-15-6-3-2-4-7-15)20-17(8-5-10-23-20)13-24-18-12-16(19(21)26)9-11-22-18/h2-12H,13-14H2,1H3,(H2,21,26)(H,22,24)
• InChIKey: VVYQHRJISQLITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide
• IUPAC传统名: 2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide
• 别名: 2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.87221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8283836
• LogD (pH = 7.4): 2.5822573
• Log P: 2.6072245
• 摩尔折射率: 105.2972 cm^3
• 极化性: 38.35006 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7