6-[({2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}amino)methyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 840841
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1c(nc(cc1Sc1ccc(cc1)C)NCc1nc([nH]c(=O)c1)C)N
• Canonical SMILES: Nc1nc(NCc2nc(C)[nH]c(=O)c2)cc(n1)Sc1ccc(cc1)C
• InChI: InChI=1S/C17H18N6OS/c1-10-3-5-13(6-4-10)25-16-8-14(22-17(18)23-16)19-9-12-7-15(24)21-11(2)20-12/h3-8H,9H2,1-2H3,(H,20,21,24)(H3,18,19,22,23)
• InChIKey: ACQUCBJAVVLTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}amino)methyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[({2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}amino)methyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[({2-amino-6-[(4-methylphenyl)thio]pyrimidin-4-yl}amino)methyl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.280337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3177313
• LogD (pH = 7.4): 2.354481
• Log P: 2.4281154
• 摩尔折射率: 104.366 cm^3
• 极化性: 37.24267 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5