3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 841413
• 分子式: C28H29N5OS
• 平均质量: 483.62776
• 单一同位素质量: 483.20928157
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C28H29N5OS/c1-19-6-3-4-8-23(19)24-17-30-28(22-7-5-13-29-16-22)32-27(24)21-11-14-33(15-12-21)26(34)10-9-25-20(2)31-18-35-25/h3-8,13,16-18,21H,9-12,14-15H2,1-2H3
• InChIKey: UWHJEFXSGGPXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 5-(2-methylphenyl)-4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4049473
• LogD (pH = 7.4): 4.413924
• Log P: 4.41404
• 摩尔折射率: 149.8038 cm^3
• 极化性: 54.987144 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -6.16
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6