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

• ChemBase编号: 840414
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N4OS2/c1-11(2)17-21-12(3)15(25-17)16(23)20-9-6-14-10-24-18(22-14)13-4-7-19-8-5-13/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,20,23)
• InChIKey: LNSDRLKJNNMDFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8678055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.842242
• LogD (pH = 7.4): 2.8455572
• Log P: 2.8455997
• 摩尔折射率: 110.2021 cm^3
• 极化性: 38.60556 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6