6-ethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine

• ChemBase编号: 500752
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(C2(CNc3ncnc(c3)CC)CCCC2)CCCC1
• Canonical SMILES: CCc1ncnc(c1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H26N4/c1-2-14-11-15(19-13-18-14)17-12-16(7-3-4-8-16)20-9-5-6-10-20/h11,13H,2-10,12H2,1H3,(H,17,18,19)
• InChIKey: HLRXATVIKOLKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.608305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0515443
• LogD (pH = 7.4): 0.39102608
• Log P: 2.6517897
• 摩尔折射率: 84.3109 cm^3
• 极化性: 31.76681 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: 3.35
• LOG S: -3.06
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5