(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 745437
• 分子式: C25H22N4O3
• 平均质量: 426.46718
• 单一同位素质量: 426.16919058
• SMILES: c1(ncccn1)Oc1ccc(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C25H22N4O3/c1-3-21(14-26-10-1)17-29(16-20-6-9-23-24(13-20)31-18-30-23)15-19-4-7-22(8-5-19)32-25-27-11-2-12-28-25/h1-14H,15-18H2
• InChIKey: XXOLSOWTYYTEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)[4-(pyrimidin-2-yloxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0894785
• LogD (pH = 7.4): 3.702447
• Log P: 4.0247126
• 摩尔折射率: 120.287 cm^3
• 极化性: 46.667465 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: 3.12
• LOG S: -2.67
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 8