2-(2-aminobutan-2-yl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride

• ChemBase编号: 278983
• 分子式: C13H22ClN3O
• 平均质量: 271.78628
• 单一同位素质量: 271.14514002
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc2CCCCCc2c(=O)[nH]1)(N)C.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-3-13(2,14)12-15-10-8-6-4-5-7-9(10)11(17)16-12;/h3-8,14H2,1-2H3,(H,15,16,17);1H
• InChIKey: BKBKDOCXKMNLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminobutan-2-yl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride
• IUPAC传统名: 2-(2-aminobutan-2-yl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride
• 别名: 2-(2-aminobutan-2-yl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride

登记号

• MDL号: MFCD20233566
• PubChem SID: 164334893
• PubChem CID: 54595074

理论计算性质

• Acid pKa: 11.300078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0018736
• LogD (pH = 7.4): 0.6336867
• Log P: 1.6363957
• 摩尔折射率: 68.5406 cm^3
• 极化性: 26.435537 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.031

产品相关信息

• 纯度: 95%