2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 572504
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-7-17(25)16(8-21-13)19(26)24-5-2-3-14(9-24)18-20-4-6-23(18)10-15-11-27-12-22-15/h4,6-8,11-12,14H,2-3,5,9-10H2,1H3,(H,21,25)
• InChIKey: RTHLMJZEIFFBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-4-one
• 别名: 2-methyl-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.123601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18103966
• LogD (pH = 7.4): 0.7962575
• Log P: 0.82209516
• 摩尔折射率: 104.3586 cm^3
• 极化性: 38.889038 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.36
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4