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

• ChemBase编号: 661981
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: S1(=O)(=O)CC(Nc2nc(c(cn2)c2cncnc2)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N5O2S/c1-13-2-4-14(5-3-13)18-17(15-8-20-12-21-9-15)10-22-19(24-18)23-16-6-7-27(25,26)11-16/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,22,23,24)
• InChIKey: KSBKQNZSMWTICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.085283
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2475137
• LogD (pH = 7.4): 1.2515436
• Log P: 1.2515953
• 摩尔折射率: 105.019 cm^3
• 极化性: 42.36953 Å^3
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.59
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 4