(2H-1,3-benzodioxol-5-ylmethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 842422
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N(Cc1cnc(nc1)COC)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-26-14-21-23-9-18(10-24-21)13-25(12-17-3-2-6-22-8-17)11-16-4-5-19-20(7-16)28-15-27-19/h2-10H,11-15H2,1H3
• InChIKey: PHWOIDVGHAODRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl){[2-(methoxymethyl)pyrimidin-5-yl]methyl}(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0041922
• LogD (pH = 7.4): 2.0943882
• Log P: 2.1621473
• 摩尔折射率: 105.178 cm^3
• 极化性: 40.706448 Å^3
• 极化表面积: 69.6 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: 7
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.34
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 8