2-[(4-amino-6-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase编号: 538303
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: n1c(cc(nc1SCC(=O)N(C)C)N)N(Cc1cn(nc1)C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(cc(n1)N)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H21N7OS/c1-19(2)13(22)9-23-14-17-11(15)5-12(18-14)20(3)7-10-6-16-21(4)8-10/h5-6,8H,7,9H2,1-4H3,(H2,15,17,18)
• InChIKey: VQUGAKXWVUZDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-amino-6-{methyl[(1-methylpyrazol-4-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• 别名: 2-[(4-amino-6-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 18.8019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8600112
• LogD (pH = 7.4): 0.4852433
• Log P: 0.7841637
• 摩尔折射率: 106.547 cm^3
• 极化性: 34.346832 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 1.02
• LOG S: -2.14
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6