2,4-dimethyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 559463
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C22H25N5O/c1-14-6-8-17(9-7-14)20-12-24-26-21(20)18-5-4-10-27(13-18)22(28)19-11-23-16(3)25-15(19)2/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,24,26)
• InChIKey: KALDEKYYRNVLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5762446
• LogD (pH = 7.4): 2.5765603
• Log P: 2.5765643
• 摩尔折射率: 111.3161 cm^3
• 极化性: 42.50104 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.85
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3