4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 452016
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-14-11-19(24-21(22)23-14)20(28)27-9-7-16(8-10-27)18-13-17(25-26-18)12-15-5-3-2-4-6-15/h2-6,11,13,16H,7-10,12H2,1H3,(H,25,26)(H2,22,23,24)
• InChIKey: AOFOWBNACCNRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0964463
• LogD (pH = 7.4): 2.0979202
• Log P: 2.097939
• 摩尔折射率: 110.2009 cm^3
• 极化性: 40.5202 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: 2.22
• LOG S: -3.84
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4