3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 638987
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H18N6OS/c1-12-21-22-17(25-12)20-16(24)14-5-3-4-13(8-14)10-23(2)11-15-9-18-6-7-19-15/h3-9H,10-11H2,1-2H3,(H,20,22,24)
• InChIKey: JVNFNJCTYXKGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.675755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27083594
• LogD (pH = 7.4): 0.93851244
• Log P: 0.95948833
• 摩尔折射率: 99.156 cm^3
• 极化性: 36.4895 Å^3
• 极化表面积: 83.9 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6