4-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 547842
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(cc(c2cn(nc2)Cc2ccc(cc2)OC)nc1N)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C19H22N6O/c1-26-16-6-4-14(5-7-16)12-25-13-15(11-21-25)17-10-18(23-19(20)22-17)24-8-2-3-9-24/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H2,20,22,23)
• InChIKey: RBMGPMPUVYJDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.64735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3532815
• LogD (pH = 7.4): 3.0143664
• Log P: 3.035632
• 摩尔折射率: 114.3952 cm^3
• 极化性: 39.086708 Å^3
• 极化表面积: 82.09 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.78
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5