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

• ChemBase编号: 590328
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)NCC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H26N6O/c1-3-23-22-24-12-18(13-25-22)21(29)28-9-7-16(8-10-28)20-19(14-26-27-20)17-6-4-5-15(2)11-17/h4-6,11-14,16H,3,7-10H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: QJSJRCIYTWCKFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4340136
• LogD (pH = 7.4): 2.4341652
• Log P: 2.4341674
• 摩尔折射率: 117.0874 cm^3
• 极化性: 43.791187 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: 2.03
• LOG S: -3.78
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5