3-[ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 792341
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)c2occc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C15H19N3O3S/c1-2-18(13-5-7-22(19,20)11-13)10-12-8-16-15(17-9-12)14-4-3-6-21-14/h3-4,6,8-9,13H,2,5,7,10-11H2,1H3
• InChIKey: KYMSHKKGIFBYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[2-(2-furyl)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.091038056
• LogD (pH = 7.4): 0.5616325
• Log P: 0.5814429
• 摩尔折射率: 94.3666 cm^3
• 极化性: 33.569214 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.84
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5