4-methoxy-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 506429
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-26-17-11-16(22-19(20)23-17)25-9-7-14(8-10-25)18-15(12-21-24-18)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,21,24)(H2,20,22,23)
• InChIKey: DPKHVQOCYBXBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7787256
• LogD (pH = 7.4): 2.9825742
• Log P: 3.1035292
• 摩尔折射率: 104.4512 cm^3
• 极化性: 39.083843 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: 3.68
• LOG S: -4.9
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4