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

• ChemBase编号: 582539
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(ncc(c1)c1nc(ncc1)NCC1CN(CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCC1CCN(C1)C
• InChI: InChI=1S/C20H24N6O/c1-25-10-8-15(13-25)11-22-20-21-9-7-17(24-20)16-12-23-26(14-16)18-5-3-4-6-19(18)27-2/h3-7,9,12,14-15H,8,10-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: XEYYQXCFDWQDML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.533496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9242475
• LogD (pH = 7.4): 0.6974698
• Log P: 2.2469175
• 摩尔折射率: 108.0205 cm^3
• 极化性: 42.104454 Å^3
• 极化表面积: 68.1 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: 2.92
• LOG S: -3.34
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6