{1-[({[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)amino)methyl]cyclopentyl}methanol

• ChemBase编号: 659861
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(ncc(cn1)CN(CC1(CO)CCCC1)C)c1occc1
• Canonical SMILES: OCC1(CCCC1)CN(Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C17H23N3O2/c1-20(12-17(13-21)6-2-3-7-17)11-14-9-18-16(19-10-14)15-5-4-8-22-15/h4-5,8-10,21H,2-3,6-7,11-13H2,1H3
• InChIKey: JHEMMQSXPNJEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)amino)methyl]cyclopentyl}methanol
• IUPAC传统名: {1-[({[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)amino)methyl]cyclopentyl}methanol
• 别名: (1-{[{[2-(2-furyl)pyrimidin-5-yl]methyl}(methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40381005
• LogD (pH = 7.4): 1.3804004
• Log P: 2.153092
• 摩尔折射率: 96.3838 cm^3
• 极化性: 33.681202 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.87
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6