4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 628070
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(ncc(c1)c1nc(N(Cc2n[nH]c(c2)C)C)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H21N7O/c1-14-10-16(25-24-14)13-26(2)20-21-9-8-17(23-20)15-11-22-27(12-15)18-6-4-5-7-19(18)28-3/h4-12H,13H2,1-3H3,(H,24,25)
• InChIKey: YNZHYJJSLTXROM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.105915
• LogD (pH = 7.4): 3.1074588
• Log P: 3.1074786
• 摩尔折射率: 109.6135 cm^3
• 极化性: 42.086014 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.67
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6