5,6-dimethyl-N-[2-(oxolan-3-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 315713
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(nc(c(c1NCCC1COCC1)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCCC1COCC1)N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-12-13(2)18-16(20-8-3-4-9-20)19-15(12)17-7-5-14-6-10-21-11-14/h14H,3-11H2,1-2H3,(H,17,18,19)
• InChIKey: ZQDJYSMVUBGWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(oxolan-3-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[2-(oxolan-3-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 5,6-dimethyl-2-pyrrolidin-1-yl-N-[2-(tetrahydrofuran-3-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6948389
• LogD (pH = 7.4): 2.0164397
• Log P: 2.3761768
• 摩尔折射率: 88.0714 cm^3
• 极化性: 31.993408 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.17
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5