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

• ChemBase编号: 382790
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(nccc1CN(Cc1occc1)CCN1CCOCC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN(Cc1ccco1)CCN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-16(2)19-20-6-5-17(21-19)14-23(15-18-4-3-11-25-18)8-7-22-9-12-24-13-10-22/h3-6,11,16H,7-10,12-15H2,1-2H3
• InChIKey: PEUASRLTUPAOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)[(2-isopropylpyrimidin-4-yl)methyl][2-(morpholin-4-yl)ethyl]amine
• 别名: (2-furylmethyl)[(2-isopropylpyrimidin-4-yl)methyl](2-morpholin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0350536
• LogD (pH = 7.4): 2.2308645
• Log P: 2.3211584
• 摩尔折射率: 98.6657 cm^3
• 极化性: 38.187527 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.65
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8