{[2-(furan-2-yl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 353166
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: N(Cc1c(c2occc2)cccc1)(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(Cc1ccccc1c1ccco1)C)c1ccncn1
• InChI: InChI=1S/C18H19N3O/c1-14(17-9-10-19-13-20-17)21(2)12-15-6-3-4-7-16(15)18-8-5-11-22-18/h3-11,13-14H,12H2,1-2H3
• InChIKey: BISAAZJJEASEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-2-yl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[2-(2-furyl)benzyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.107449
• LogD (pH = 7.4): 2.7338808
• Log P: 3.0733135
• 摩尔折射率: 87.3764 cm^3
• 极化性: 34.884163 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.65
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5