N-(2-hydroxyethyl)-4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}pyridine-2-carboxamide

• ChemBase编号: 470922
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: c1(c(nns1)C)CN(c1cc(C(=O)NCCO)ncc1)C
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N(Cc1snnc1C)C
• InChI: InChI=1S/C13H17N5O2S/c1-9-12(21-17-16-9)8-18(2)10-3-4-14-11(7-10)13(20)15-5-6-19/h3-4,7,19H,5-6,8H2,1-2H3,(H,15,20)
• InChIKey: WTRDMJCJFZIKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.514539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1484902
• LogD (pH = 7.4): 0.20985477
• Log P: 0.21070226
• 摩尔折射率: 81.5113 cm^3
• 极化性: 29.77333 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 0.93
• LOG S: -2.24
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6