4-(propan-2-yl)-6-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 792071
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)C(C)C
• InChI: InChI=1S/C19H28N6O/c1-11(2)14-9-17(22-19(20)21-14)18(26)25-7-5-13(6-8-25)16-10-15(12(3)4)23-24-16/h9-13H,5-8H2,1-4H3,(H,23,24)(H2,20,21,22)
• InChIKey: TYCAOUNDOZYPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.749386
• LogD (pH = 7.4): 2.7506275
• Log P: 2.7506435
• 摩尔折射率: 103.8818 cm^3
• 极化性: 38.299694 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.89
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4