5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 860345
• 分子式: C20H19N7S
• 平均质量: 389.47676
• 单一同位素质量: 389.14226464
• SMILES: c1(n(C2CN(c3ncccn3)CCC2)ccn1)c1cnc(nc1)c1sccc1
• Canonical SMILES: C1CN(CC(C1)n1ccnc1c1cnc(nc1)c1cccs1)c1ncccn1
• InChI: InChI=1S/C20H19N7S/c1-4-16(14-26(9-1)20-22-6-3-7-23-20)27-10-8-21-19(27)15-12-24-18(25-13-15)17-5-2-11-28-17/h2-3,5-8,10-13,16H,1,4,9,14H2
• InChIKey: JCGXHANOJOGUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-[1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-imidazol-2-yl]-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8831904
• LogD (pH = 7.4): 3.2469904
• Log P: 3.2550433
• 摩尔折射率: 130.3155 cm^3
• 极化性: 41.9177 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.25
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4