4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidine

• ChemBase编号: 332744
• 分子式: C24H28FN5O2S
• 平均质量: 469.5748232
• 单一同位素质量: 469.19477438
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(c2c(c3cc(F)ccc3)cnc(n2)SCCOC)CC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)c1cc(nn1C)C)c1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O2S/c1-16-13-21(29(2)28-16)23(31)30-9-7-17(8-10-30)22-20(18-5-4-6-19(25)14-18)15-26-24(27-22)33-12-11-32-3/h4-6,13-15,17H,7-12H2,1-3H3
• InChIKey: MEXWTNLBAUZRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-(3-fluorophenyl)-2-[(2-methoxyethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0181627
• LogD (pH = 7.4): 3.0182993
• Log P: 3.018301
• 摩尔折射率: 140.6584 cm^3
• 极化性: 49.686768 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -7.0
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6