5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 628644
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)C2CN(Cc3cnc(c4sccc4)nc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H21N5OS/c1-23-8-6-20-19(23)17(25)15-4-2-7-24(13-15)12-14-10-21-18(22-11-14)16-5-3-9-26-16/h3,5-6,8-11,15H,2,4,7,12-13H2,1H3
• InChIKey: SVIRORVTFULEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.794333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39649892
• LogD (pH = 7.4): 1.9887027
• Log P: 2.2791197
• 摩尔折射率: 112.9397 cm^3
• 极化性: 39.406605 Å^3
• 极化表面积: 63.91 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: 1.49
• LOG S: -2.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5