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

• ChemBase编号: 389617
• 分子式: C27H26N4OS
• 平均质量: 454.58654
• 单一同位素质量: 454.18273247
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2c(ccs2)C)CC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCN(CC1)C(=O)c1sccc1C)c1cccnc1
• InChI: InChI=1S/C27H26N4OS/c1-18-6-3-4-8-22(18)23-17-29-26(21-7-5-12-28-16-21)30-24(23)20-9-13-31(14-10-20)27(32)25-19(2)11-15-33-25/h3-8,11-12,15-17,20H,9-10,13-14H2,1-2H3
• InChIKey: HLCZUWHEIFNKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-(2-methylphenyl)-4-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 极化性: 51.988182 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: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.390867
• LogD (pH = 7.4): 5.3994694
• Log P: 5.3995805
• 摩尔折射率: 143.3445 cm^3

Provided by Chembridge

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -6.56