(2-methylpropyl)({[2-(morpholin-4-yl)pyridin-3-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 511894
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(CN(Cc2ncccc2)CC(C)C)cccn1)N1CCOCC1
• Canonical SMILES: CC(CN(Cc1cccnc1N1CCOCC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H28N4O/c1-17(2)14-23(16-19-7-3-4-8-21-19)15-18-6-5-9-22-20(18)24-10-12-25-13-11-24/h3-9,17H,10-16H2,1-2H3
• InChIKey: LAPAYEISYWDLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)({[2-(morpholin-4-yl)pyridin-3-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)({[2-(morpholin-4-yl)pyridin-3-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2062248
• LogD (pH = 7.4): 2.763732
• Log P: 3.013547
• 摩尔折射率: 101.9381 cm^3
• 极化性: 39.17118 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7