4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 392533
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(ncc2)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H22N6O/c1-26-15-4-2-3-14(11-15)16-12-22-24-18(16)13-6-9-25(10-7-13)17-5-8-21-19(20)23-17/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,22,24)(H2,20,21,23)
• InChIKey: VCMDFAAVOIWBPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1919518
• LogD (pH = 7.4): 2.2601776
• Log P: 2.5090716
• 摩尔折射率: 104.1377 cm^3
• 极化性: 39.081764 Å^3
• 极化表面积: 92.95 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: 2.64
• LOG S: -4.01
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4