4-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 774098
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2nc(nc(c2)C)N)CC1)c1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-13-11-17(24-20(21)23-13)19(27)26-9-7-15(8-10-26)18-16(12-22-25-18)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: LAJBPXYWROCXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-6-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.283938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7783748
• LogD (pH = 7.4): 1.7794408
• Log P: 1.7794544
• 摩尔折射率: 106.0237 cm^3
• 极化性: 40.109753 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3