{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 511710
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(ncc(CN(C(c2nocc2)C)C)cn1)c1occc1
• Canonical SMILES: CC(c1ccon1)N(Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C15H16N4O2/c1-11(13-5-7-21-18-13)19(2)10-12-8-16-15(17-9-12)14-4-3-6-20-14/h3-9,11H,10H2,1-2H3
• InChIKey: BPIKVJSTXHQBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.568557
• LogD (pH = 7.4): 2.2374866
• Log P: 2.2582936
• 摩尔折射率: 89.0933 cm^3
• 极化性: 30.161257 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.08
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5