methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[(3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 712289
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(cc([nH]1)CN(Cc1cnc(nc1)N1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1ccccc1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N6O/c1-25(15-18-11-19(24-23-18)17-5-3-2-4-6-17)14-16-12-21-20(22-13-16)26-7-9-27-10-8-26/h2-6,11-13H,7-10,14-15H2,1H3,(H,23,24)
• InChIKey: MEHJTQVWZIBQQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1425356
• LogD (pH = 7.4): 2.4256155
• Log P: 2.5411956
• 摩尔折射率: 107.6558 cm^3
• 极化性: 41.410618 Å^3
• 极化表面积: 70.17 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: 2.16
• LOG S: -2.69
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6