6-ethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 586930
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(NC(c2ncccc2)CC)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(NC(c2ccccn2)CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O/c1-3-14-13-17(21-15(4-2)16-7-5-6-8-19-16)22-18(20-14)23-9-11-24-12-10-23/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: IXYLDHXFQWTPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)propyl]pyrimidin-4-amine
• 别名: 6-ethyl-2-morpholin-4-yl-N-(1-pyridin-2-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.458517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5349185
• LogD (pH = 7.4): 2.8633208
• Log P: 3.1967657
• 摩尔折射率: 96.8485 cm^3
• 极化性: 35.964622 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.75
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6