6-methyl-2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 828021
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: Cc1cc(NCCc2nc(C)cc(=O)[nH]2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H20N6O/c1-9-7-14(22-16(19-9)11(3)12(4)21-22)17-6-5-13-18-10(2)8-15(23)20-13/h7-8,17H,5-6H2,1-4H3,(H,18,20,23)
• InChIKey: HHSWDUGBBGNPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.247043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.622117
• LogD (pH = 7.4): 0.6171004
• Log P: 0.622534
• 摩尔折射率: 100.754 cm^3
• 极化性: 32.682514 Å^3
• 极化表面积: 83.68 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.89
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4