2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase编号: 688828
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: n1c(nc(cc1NCc1ncc(nc1)C)N)SCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(NCc2cnc(cn2)C)cc(n1)N
• InChI: InChI=1S/C14H19N7OS/c1-9-5-17-10(6-16-9)7-18-12-4-11(15)19-14(20-12)23-8-13(22)21(2)3/h4-6H,7-8H2,1-3H3,(H3,15,18,19,20)
• InChIKey: QRZOUNAYUFXCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• 别名: 2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.61462
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1973271
• LogD (pH = 7.4): -0.8541502
• Log P: -0.5014649
• 摩尔折射率: 93.1643 cm^3
• 极化性: 33.911087 Å^3
• 极化表面积: 109.92 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -1.56
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6