N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 848724
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(nns1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1snnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H19N5OS/c1-13-16(25-22-21-13)18(24)20-11-15-9-6-10-19-17(15)23(2)12-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: LPKCNQXQFAIMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.445264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1453438
• LogD (pH = 7.4): 2.8098547
• Log P: 2.8338845
• 摩尔折射率: 100.5171 cm^3
• 极化性: 36.828728 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: 2.38
• LOG S: -4.46
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6