4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 332934
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(ncc1)NC1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NC1CCCN(C1)C
• InChI: InChI=1S/C20H24N6O/c1-25-11-3-4-16(14-25)23-20-21-10-9-19(24-20)15-12-22-26(13-15)17-5-7-18(27-2)8-6-17/h5-10,12-13,16H,3-4,11,14H2,1-2H3,(H,21,23,24)
• InChIKey: IXDSWIGGGBYAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-methoxyphenyl)pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• 别名: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1-methyl-3-piperidinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.564578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.099631615
• LogD (pH = 7.4): 1.6702276
• Log P: 2.6467316
• 摩尔折射率: 107.6815 cm^3
• 极化性: 42.096836 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.96
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5