3-({[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 696501
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H19N5O2S/c1-10-12(8-19(2)18-10)13-3-5-15-14(17-13)16-7-11-4-6-22(20,21)9-11/h3,5,8,11H,4,6-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: GQASMUKSZHAFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.529781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31124493
• LogD (pH = 7.4): -0.30879366
• Log P: -0.3087623
• 摩尔折射率: 97.0694 cm^3
• 极化性: 33.632393 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.17
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4