N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 846880
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(c(cnc1C)CC)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H17N3O2/c1-3-12-8-16-10(2)18-15(12)17-7-11-4-5-13-14(6-11)20-9-19-13/h4-6,8H,3,7,9H2,1-2H3,(H,16,17,18)
• InChIKey: GZOOGAUZFSRHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.669943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3486147
• LogD (pH = 7.4): 3.0469618
• Log P: 3.0706964
• 摩尔折射率: 77.8757 cm^3
• 极化性: 28.944405 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.77
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4