(2H-1,3-benzodioxol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 388439
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(ncc(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-25-20-22-9-17(10-23-20)13-24(12-16-3-2-6-21-8-16)11-15-4-5-18-19(7-15)27-14-26-18/h2-10H,11-14H2,1H3
• InChIKey: TUZCDNIMPVZGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[(2-methoxypyrimidin-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): 1.1625974
• LogD (pH = 7.4): 2.291368
• Log P: 2.3667543
• 摩尔折射率: 100.5094 cm^3
• 极化性: 38.862595 Å^3
• 极化表面积: 69.6 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: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.24
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 7