2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 622372
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12nc(sc1CCCC2Nc1c(C(=O)N)cccn1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C14H16N4OS/c1-8-17-12-10(5-2-6-11(12)20-8)18-14-9(13(15)19)4-3-7-16-14/h3-4,7,10H,2,5-6H2,1H3,(H2,15,19)(H,16,18)
• InChIKey: JNXGRBGWIPVEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: 2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyridine-3-carboxamide
• 别名: 2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.763943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0022244
• LogD (pH = 7.4): 2.1817958
• Log P: 2.1846733
• 摩尔折射率: 79.4213 cm^3
• 极化性: 29.126925 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.0
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3