(2-methoxyethyl)({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 737934
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cnc(nc1)c1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-16-8-6-7-9-20(16)22-23-12-19(13-24-22)14-27(10-11-28-5)15-21-17(2)25-26(4)18(21)3/h6-9,12-13H,10-11,14-15H2,1-5H3
• InChIKey: AFPJPGLKMAXMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6938457
• LogD (pH = 7.4): 3.0100987
• Log P: 3.1366048
• 摩尔折射率: 136.018 cm^3
• 极化性: 43.697453 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.08
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8