1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 343968
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1c(N2CC(CC2)(CN(C)C)O)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H27N5OS/c1-4-5-8-22-14-17-12(16)9-13(18-14)20-7-6-15(21,11-20)10-19(2)3/h9,21H,4-8,10-11H2,1-3H3,(H2,16,17,18)
• InChIKey: SQJVBCNZKKDNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-[6-amino-2-(butylthio)pyrimidin-4-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.98576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6923602
• LogD (pH = 7.4): 0.2001605
• Log P: 2.2454057
• 摩尔折射率: 95.8736 cm^3
• 极化性: 35.564568 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.21
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7