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

• ChemBase编号: 330746
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2S/c1-2-24(18-10-11-27(25,26)15-18)14-16-12-22-21(23-13-16)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12-13,18H,2,10-11,14-15H2,1H3
• InChIKey: SRUFRVDJTRVKSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8121068
• LogD (pH = 7.4): 2.504406
• Log P: 2.5267167
• 摩尔折射率: 118.4259 cm^3
• 极化性: 44.211166 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.84
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5