5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 354546
• 分子式: C30H30N4OS
• 平均质量: 494.6504
• 单一同位素质量: 494.2140326
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3c(C)cccc3)c3cnccc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H30N4OS/c1-20-7-2-4-10-24(20)26-18-32-29(22-9-6-14-31-17-22)33-27(26)21-12-15-34(16-13-21)30(35)28-25-11-5-3-8-23(25)19-36-28/h2,4,6-7,9-10,14,17-19,21H,3,5,8,11-13,15-16H2,1H3
• InChIKey: XTBUNJHRHINGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 5-(2-methylphenyl)-2-(3-pyridinyl)-4-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 极化性: 56.70157 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): 6.2607183
• LogD (pH = 7.4): 6.2693205
• Log P: 6.2694316
• 摩尔折射率: 155.7855 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: 4.6
• LOG S: -7.57