5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(morpholin-4-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 838442
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(ncc2C)NCc2c(N3CCOCC3)cccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H24N6O/c1-15-13-21-20(24-19(15)18-7-8-23-25(18)2)22-14-16-5-3-4-6-17(16)26-9-11-27-12-10-26/h3-8,13H,9-12,14H2,1-2H3,(H,21,22,24)
• InChIKey: FMMGUXZOVUMKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(morpholin-4-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-{[2-(morpholin-4-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(2-morpholin-4-ylbenzyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.0303135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7062597
• LogD (pH = 7.4): 2.7096312
• Log P: 2.7096744
• 摩尔折射率: 119.5641 cm^3
• 极化性: 40.86464 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5