(2E)-4-methyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}pent-2-en-1-one

• ChemBase编号: 398052
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)/C=C/C(C)C)CC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)C
• InChI: InChI=1S/C27H30N4O/c1-19(2)10-11-25(32)31-15-12-21(13-16-31)26-24(23-9-5-4-7-20(23)3)18-29-27(30-26)22-8-6-14-28-17-22/h4-11,14,17-19,21H,12-13,15-16H2,1-3H3/b11-10+
• InChIKey: HXXWFMQBHXUCMC-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-methyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}pent-2-en-1-one
• IUPAC传统名: (2E)-4-methyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}pent-2-en-1-one
• 别名: 4-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.092733
• LogD (pH = 7.4): 5.1013365
• Log P: 5.1014476
• 摩尔折射率: 140.2137 cm^3
• 极化性: 51.210583 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -6.96
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4