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

• ChemBase编号: 514658
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)Cc1csc(n1)C)c1ccncc1
• InChI: InChI=1S/C27H27N5O2S/c1-18-30-22(17-35-18)15-25(33)32-12-8-19(9-13-32)26-24(21-4-3-5-23(14-21)34-2)16-29-27(31-26)20-6-10-28-11-7-20/h3-7,10-11,14,16-17,19H,8-9,12-13,15H2,1-2H3
• InChIKey: HATRWZRMWMHEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5446007
• LogD (pH = 7.4): 3.5485146
• Log P: 3.5485647
• 摩尔折射率: 146.1639 cm^3
• 极化性: 53.883297 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.6
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5