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

• ChemBase编号: 713502
• 分子式: C26H24N4OS
• 平均质量: 440.55996
• 单一同位素质量: 440.16708241
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1cccs1)c1ccncc1
• InChI: InChI=1S/C26H24N4OS/c1-18-4-2-5-21(16-18)22-17-28-25(20-7-11-27-12-8-20)29-24(22)19-9-13-30(14-10-19)26(31)23-6-3-15-32-23/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3
• InChIKey: VXKMJPGYNYMESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.897157
• LogD (pH = 7.4): 4.8997407
• Log P: 4.8997736
• 摩尔折射率: 138.3033 cm^3
• 极化性: 50.227272 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: 3.32
• LOG S: -6.71
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4