4-methyl-2-(propan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 756903
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C16H22N4OS/c1-11(2)16-20-12(3)14(22-16)15(21)19-9-5-8-18-13-6-4-7-17-10-13/h4,6-7,10-11,18H,5,8-9H2,1-3H3,(H,19,21)
• InChIKey: LASSDSVHPDJEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[3-(pyridin-3-ylamino)propyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[3-(3-pyridinylamino)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1442811
• LogD (pH = 7.4): 1.447148
• Log P: 1.4535377
• 摩尔折射率: 90.2505 cm^3
• 极化性: 33.53161 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.23
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7