5-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrimidin-2-amine

• ChemBase编号: 834638
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(ncc(cn1)CC)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C16H26N4O/c1-2-14-11-17-15(18-12-14)19-13-16(5-3-4-6-16)20-7-9-21-10-8-20/h11-12H,2-10,13H2,1H3,(H,17,18,19)
• InChIKey: PGHZRKZRDSSXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.591413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44586682
• LogD (pH = 7.4): 1.9870156
• Log P: 2.2379043
• 摩尔折射率: 85.9007 cm^3
• 极化性: 32.459896 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.1
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5