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

• ChemBase编号: 756469
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H27N5/c1-3-14-10-15(19-13-18-14)17-11-16(4-5-16)12-21-8-6-20(2)7-9-21/h10,13H,3-9,11-12H2,1-2H3,(H,17,18,19)
• InChIKey: BVPSIBRFAVAORE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.904832
• LogD (pH = 7.4): 0.3472305
• Log P: 1.3825502
• 摩尔折射率: 88.3397 cm^3
• 极化性: 33.29234 Å^3
• 极化表面积: 44.29 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: 1.27
• LOG S: -1.39
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6