N-(furan-3-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 601821
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(nc(cc1N(Cc1cocc1)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N(Cc1cocc1)C
• InChI: InChI=1S/C15H20N4O2/c1-12-9-14(18(2)10-13-3-6-21-11-13)17-15(16-12)19-4-7-20-8-5-19/h3,6,9,11H,4-5,7-8,10H2,1-2H3
• InChIKey: LALGEVCCADFQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(3-furylmethyl)-N,6-dimethyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6054649
• LogD (pH = 7.4): 1.9164549
• Log P: 2.3166552
• 摩尔折射率: 82.631 cm^3
• 极化性: 30.067142 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.52
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4