5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 769779
• 分子式: C25H22N4OS
• 平均质量: 426.53338
• 单一同位素质量: 426.15143234
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C25H22N4OS/c30-25(22-9-5-15-31-22)29-14-4-8-20(17-29)23-21(18-6-2-1-3-7-18)16-27-24(28-23)19-10-12-26-13-11-19/h1-3,5-7,9-13,15-16,20H,4,8,14,17H2
• InChIKey: FTZRYYLCMCZYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-phenyl-2-(4-pyridinyl)-4-[1-(2-thienylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5432897
• LogD (pH = 7.4): 4.545873
• Log P: 4.545906
• 摩尔折射率: 133.1081 cm^3
• 极化性: 48.461437 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.98
• LOG S: -6.0
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4