3-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 674170
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: S1(=O)(=O)CC(CNc2nc(nc(c2)N)SCc2c(C)cccc2)CC1
• Canonical SMILES: Nc1cc(NCC2CCS(=O)(=O)C2)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C17H22N4O2S2/c1-12-4-2-3-5-14(12)10-24-17-20-15(18)8-16(21-17)19-9-13-6-7-25(22,23)11-13/h2-5,8,13H,6-7,9-11H2,1H3,(H3,18,19,20,21)
• InChIKey: KLMTVYNUZFUBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-[(2-methylbenzyl)thio]pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47709665
• LogD (pH = 7.4): 1.8055434
• Log P: 2.2212546
• 摩尔折射率: 106.5996 cm^3
• 极化性: 39.75286 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6