(2H-1,3-benzodioxol-5-ylmethyl)[(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 777445
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-14-17(22-12-21-14)11-23(10-16-3-2-6-20-8-16)9-15-4-5-18-19(7-15)25-13-24-18/h2-8,12H,9-11,13H2,1H3,(H,21,22)
• InChIKey: DHGAHNRFHIYAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(5-methyl-3H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.055146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31557953
• LogD (pH = 7.4): 1.5808688
• Log P: 1.7020512
• 摩尔折射率: 94.8597 cm^3
• 极化性: 36.70187 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -0.65
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6