4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 630413
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(nsn1)ccc(c2)CN(c1cc(C(=O)NC(C)C)ncc1)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(2)19-17(23)16-9-13(6-7-18-16)22(3)10-12-4-5-14-15(8-12)21-24-20-14/h4-9,11H,10H2,1-3H3,(H,19,23)
• InChIKey: SMOXUCRHXUHZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-N-isopropylpyridine-2-carboxamide
• 别名: 4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.28
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9022174
• LogD (pH = 7.4): 2.9644098
• Log P: 2.965269
• 摩尔折射率: 96.1952 cm^3
• 极化性: 36.664978 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.695098
• 质子受体: 5