(2E)-1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)prop-2-en-1-one

• ChemBase编号: 750932
• 分子式: C24H26FN5O2S
• 平均质量: 467.5589432
• 单一同位素质量: 467.17912432
• SMILES: c1(c(nc(nc1)SCCOC)C1CCN(C(=O)/C=C/c2nc[nH]c2)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)/C=C/c1c[nH]cn1)c1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O2S/c1-32-11-12-33-24-27-15-21(18-3-2-4-19(25)13-18)23(29-24)17-7-9-30(10-8-17)22(31)6-5-20-14-26-16-28-20/h2-6,13-17H,7-12H2,1H3,(H,26,28)/b6-5+
• InChIKey: ONEZQFOKXZDCPI-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)prop-2-en-1-one
• 别名: 5-(3-fluorophenyl)-4-{1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-4-piperidinyl}-2-[(2-methoxyethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.645737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5932162
• LogD (pH = 7.4): 3.1402483
• Log P: 3.1595185
• 摩尔折射率: 129.5394 cm^3
• 极化性: 49.890713 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.82
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7