3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 404510
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: S1(=O)(=O)CC(CNc2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C13H21N3O2S/c1-3-4-12-8-14-10(2)16-13(12)15-7-11-5-6-19(17,18)9-11/h8,11H,3-7,9H2,1-2H3,(H,14,15,16)
• InChIKey: MWVYLKKVEFPRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30802387
• LogD (pH = 7.4): 1.0252316
• Log P: 1.0504338
• 摩尔折射率: 78.0454 cm^3
• 极化性: 29.564838 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.01
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5