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

• ChemBase编号: 665933
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(ncc(cn1)CN(Cc1cc(n2nccc2)ccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N6O/c1-24(15-17-4-2-5-19(12-17)26-7-3-6-23-26)16-18-13-21-20(22-14-18)25-8-10-27-11-9-25/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: BYUHCXLWYCCWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.094591565
• LogD (pH = 7.4): 1.6692883
• Log P: 2.3697534
• 摩尔折射率: 107.6884 cm^3
• 极化性: 40.724133 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 2.05
• LOG S: -2.6
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6