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

• ChemBase编号: 522371
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S1(=O)(=O)CC(CNc2nc(c3n(ncc3)C)c(cn2)C)CC1
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19N5O2S/c1-10-7-15-14(16-8-11-4-6-22(20,21)9-11)18-13(10)12-3-5-17-19(12)2/h3,5,7,11H,4,6,8-9H2,1-2H3,(H,15,16,18)
• InChIKey: JHBBUEPABWIDKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.21867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.010480004
• LogD (pH = 7.4): -0.006757651
• Log P: -0.0067099724
• 摩尔折射率: 97.3966 cm^3
• 极化性: 33.627277 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: -0.36
• LOG S: -2.54
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4