N-[(5-methylpyrazin-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 865992
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C19H20N4OS/c1-13-7-8-25-18(13)12-22-17-6-4-3-5-16(17)19(24)23-11-15-10-20-14(2)9-21-15/h3-10,22H,11-12H2,1-2H3,(H,23,24)
• InChIKey: YVWFUFVVWBDTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.144345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8230102
• LogD (pH = 7.4): 2.8230855
• Log P: 2.8230865
• 摩尔折射率: 101.1387 cm^3
• 极化性: 37.552097 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6