N-ethyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 729268
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H26N6O/c1-3-23-22-24-11-18(12-25-22)21(29)28-10-4-5-17(14-28)20-19(13-26-27-20)16-8-6-15(2)7-9-16/h6-9,11-13,17H,3-5,10,14H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: UHRIYQNIZBSGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.356519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4755704
• LogD (pH = 7.4): 2.475722
• Log P: 2.475724
• 摩尔折射率: 116.9886 cm^3
• 极化性: 43.79008 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.04
• LOG S: -3.79
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5