6-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 664701
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)N)CC1)c1c(C)cccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C19H22N6/c1-13-4-2-3-5-15(13)16-11-23-24-19(16)14-6-8-25(9-7-14)18-10-17(20)21-12-22-18/h2-5,10-12,14H,6-9H2,1H3,(H,23,24)(H2,20,21,22)
• InChIKey: YSUHFSOLMOEUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.556016
• LogD (pH = 7.4): 2.87815
• Log P: 3.0958357
• 摩尔折射率: 103.0832 cm^3
• 极化性: 38.33635 Å^3
• 极化表面积: 83.72 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.46
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3