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

• ChemBase编号: 325877
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(ncc(cn1)CC)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H26N4/c1-2-14-11-17-15(18-12-14)19-13-16(7-3-4-8-16)20-9-5-6-10-20/h11-12H,2-10,13H2,1H3,(H,17,18,19)
• InChIKey: WMZYWKMNOBFLNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5442033
• LogD (pH = 7.4): 0.66898805
• Log P: 2.8622022
• 摩尔折射率: 84.3672 cm^3
• 极化性: 31.771923 Å^3
• 极化表面积: 41.05 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: 3.19
• LOG S: -2.92
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5