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

• ChemBase编号: 392606
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n12c(nc(cc1NCCNc1[nH]c(=O)cc(n1)C)C)ccn2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C14H17N7O/c1-9-7-12(21-11(18-9)3-4-17-21)15-5-6-16-14-19-10(2)8-13(22)20-14/h3-4,7-8,15H,5-6H2,1-2H3,(H2,16,19,20,22)
• InChIKey: QODSKMHFTUMLGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101999
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.16166303
• LogD (pH = 7.4): -0.13891019
• Log P: -0.13089372
• 摩尔折射率: 94.5854 cm^3
• 极化性: 30.319786 Å^3
• 极化表面积: 95.71 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: 0.4
• LOG S: -1.73
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 5