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

• ChemBase编号: 389351
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12nc(sc1CCCC2Nc1cc(C(=O)NCCOC)ncc1)C
• Canonical SMILES: COCCNC(=O)c1nccc(c1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-20-16-13(4-3-5-15(16)24-11)21-12-6-7-18-14(10-12)17(22)19-8-9-23-2/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: KSWQSFKERHZFHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.430114
• LogD (pH = 7.4): 1.50177
• Log P: 1.5027667
• 摩尔折射率: 94.676 cm^3
• 极化性: 35.349556 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6