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

• ChemBase编号: 369981
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: N1(C2(CNc3ncc(cn3)CC)CCCC2)CCN(CC1)C
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N5/c1-3-15-12-18-16(19-13-15)20-14-17(6-4-5-7-17)22-10-8-21(2)9-11-22/h12-13H,3-11,14H2,1-2H3,(H,18,19,20)
• InChIKey: LSNZJCGLBZMXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6304341
• LogD (pH = 7.4): 1.1080296
• Log P: 2.3035243
• 摩尔折射率: 92.8763 cm^3
• 极化性: 35.140957 Å^3
• 极化表面积: 44.29 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: 1.82
• LOG S: -1.96
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5