(furan-2-ylmethyl)(3-methylbutan-2-yl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 665488
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(CN(Cc2occc2)C(C(C)C)C)ccc1)c1ncccn1
• Canonical SMILES: CC(C(N(Cc1cccn1c1ncccn1)Cc1ccco1)C)C
• InChI: InChI=1S/C19H24N4O/c1-15(2)16(3)22(14-18-8-5-12-24-18)13-17-7-4-11-23(17)19-20-9-6-10-21-19/h4-12,15-16H,13-14H2,1-3H3
• InChIKey: WZJHPAHZZPWULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(3-methylbutan-2-yl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)(3-methylbutan-2-yl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8984383
• LogD (pH = 7.4): 2.5673904
• Log P: 3.997036
• 摩尔折射率: 106.0074 cm^3
• 极化性: 36.72904 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.52
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7