N,4-dimethyl-6-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 394592
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-14-11-18(24-20(21-2)23-14)26-10-6-9-16(13-26)19-17(12-22-25-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: KSMDIZRSDAJNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3962755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3363638
• LogD (pH = 7.4): 2.5555282
• Log P: 3.1413739
• 摩尔折射率: 107.6606 cm^3
• 极化性: 40.184647 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4