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

• ChemBase编号: 551058
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(nc(cc1NCC(=O)N(C)C)N)SCc1c(C)cccc1
• Canonical SMILES: O=C(N(C)C)CNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C16H21N5OS/c1-11-6-4-5-7-12(11)10-23-16-19-13(17)8-14(20-16)18-9-15(22)21(2)3/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: WMSVDHKIPBOPCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73305166
• LogD (pH = 7.4): 2.0736372
• Log P: 2.4420152
• 摩尔折射率: 98.3516 cm^3
• 极化性: 35.66319 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.19
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6