[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 670680
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(CN(C(c2ncncc2)C)C)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C16H19N3O3/c1-11(13-4-5-17-9-18-13)19(2)8-12-6-15-16(22-10-21-15)7-14(12)20-3/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: HRKVKHCDZDSXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1333864
• LogD (pH = 7.4): 1.8100979
• Log P: 1.8314037
• 摩尔折射率: 82.0794 cm^3
• 极化性: 32.006435 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.6
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5