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

• ChemBase编号: 772364
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c(nns1)C)CN(Cc1ccc(C(=O)Nc2cc(cnc2)C)cc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccc(cc1)C(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C19H21N5OS/c1-13-8-17(10-20-9-13)21-19(25)16-6-4-15(5-7-16)11-24(3)12-18-14(2)22-23-26-18/h4-10H,11-12H2,1-3H3,(H,21,25)
• InChIKey: GMLSVZAUNGZWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.906451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5104024
• LogD (pH = 7.4): 2.7868035
• Log P: 2.8792968
• 摩尔折射率: 106.3047 cm^3
• 极化性: 39.132153 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6