2-(4-benzoylpiperidin-1-yl)-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 487165
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CCC(C(=O)c3ccccc3)CC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCC(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-4-28-17(3)21(16(2)26-28)20-10-13-24-23(25-20)27-14-11-19(12-15-27)22(29)18-8-6-5-7-9-18/h5-10,13,19H,4,11-12,14-15H2,1-3H3
• InChIKey: RMNOTQLMPDGJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzoylpiperidin-1-yl)-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-(4-benzoylpiperidin-1-yl)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidine
• 别名: {1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.314354
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8099902
• LogD (pH = 7.4): 3.8125575
• Log P: 3.8125901
• 摩尔折射率: 127.4533 cm^3
• 极化性: 44.548615 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.54
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5