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

• ChemBase编号: 316574
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1sc(nc1C)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)18-21-13(3)17(26-18)19(25)23(10-14-6-4-5-9-20-14)11-15-7-8-16(24)22-15/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1
• InChIKey: JKGOOUVVGMVGRW-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4396063
• LogD (pH = 7.4): 1.4571047
• Log P: 1.4573328
• 摩尔折射率: 100.0485 cm^3
• 极化性: 38.414112 Å^3
• 极化表面积: 75.19 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: -0.78
• LOG S: -1.26
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6