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

• ChemBase编号: 531314
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H21N3OS/c1-5-13(12-6-8-17-9-7-12)19-15(20)14-11(4)18-16(21-14)10(2)3/h6-10,13H,5H2,1-4H3,(H,19,20)
• InChIKey: RTAHNJSCGUFWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.920991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6743915
• LogD (pH = 7.4): 2.7810533
• Log P: 2.7826495
• 摩尔折射率: 84.6577 cm^3
• 极化性: 32.3768 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5