2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 395370
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C20H21N5O/c1-14-10-23-17(12-22-14)13-25-20(26)18-7-5-8-19(15(18)2)24-11-16-6-3-4-9-21-16/h3-10,12,24H,11,13H2,1-2H3,(H,25,26)
• InChIKey: ZUFANGNDPPVJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.235335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1081669
• LogD (pH = 7.4): 1.1238014
• Log P: 1.1240046
• 摩尔折射率: 101.5697 cm^3
• 极化性: 38.003716 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 0.83
• LOG S: -1.14
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6