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

• ChemBase编号: 491332
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-2-17-21-8-15(9-22-17)19(26)25-6-3-4-14(10-25)18-20-5-7-24(18)11-16-12-27-13-23-16/h5,7-9,12-14H,2-4,6,10-11H2,1H3
• InChIKey: HCBYIHKIFPIZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8721155
• LogD (pH = 7.4): 1.5170906
• Log P: 1.5434518
• 摩尔折射率: 104.0786 cm^3
• 极化性: 39.0347 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.81
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5