2-(1-aminocyclopentyl)-5,6-dimethyl-1,4-dihydropyrimidin-4-one hydrochloride

• ChemBase编号: 277661
• 分子式: C11H18ClN3O
• 平均质量: 243.73312
• 单一同位素质量: 243.11383989
• SMILES: n1c([nH]c(c(c1=O)C)C)C1(N)CCCC1.Cl
• Canonical SMILES: NC1(CCCC1)c1[nH]c(C)c(c(=O)n1)C.Cl
• InChI: InChI=1S/C11H17N3O.ClH/c1-7-8(2)13-10(14-9(7)15)11(12)5-3-4-6-11;/h3-6,12H2,1-2H3,(H,13,14,15);1H
• InChIKey: SBHWDXISPANGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-aminocyclopentyl)-5,6-dimethyl-1,4-dihydropyrimidin-4-one hydrochloride
• IUPAC传统名: 2-(1-aminocyclopentyl)-5,6-dimethyl-1H-pyrimidin-4-one hydrochloride
• 别名: 2-(1-aminocyclopentyl)-5,6-dimethyl-1,4-dihydropyrimidin-4-one hydrochloride

登记号

• MDL号: MFCD19982403
• PubChem SID: 164333571
• PubChem CID: 53619191

理论计算性质

• Acid pKa: 7.549531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2762642
• LogD (pH = 7.4): -0.85298693
• Log P: -0.6083473
• 摩尔折射率: 59.1386 cm^3
• 极化性: 22.75386 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.593

产品相关信息

• 纯度: 95%