ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})(oxan-4-ylmethyl)amine

• ChemBase编号: 792963
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(ncc(cn1)CN(CC1CCOCC1)CC)c1occc1
• Canonical SMILES: CCN(Cc1cnc(nc1)c1ccco1)CC1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-20(12-14-5-8-21-9-6-14)13-15-10-18-17(19-11-15)16-4-3-7-22-16/h3-4,7,10-11,14H,2,5-6,8-9,12-13H2,1H3
• InChIKey: HEPMZENIXJCTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})(oxan-4-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})(oxan-4-ylmethyl)amine
• 别名: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1662523
• LogD (pH = 7.4): 0.5037081
• Log P: 2.0779376
• 摩尔折射率: 97.1091 cm^3
• 极化性: 33.754196 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 1.84
• LOG S: -1.96
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6