6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 420912
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(ncn(c1=O)CCNc1nc(nc(c1)C)CCCC)cn(n2)C
• Canonical SMILES: CCCCc1nc(NCCn2cnc3c(c2=O)nn(c3)C)cc(n1)C
• InChI: InChI=1S/C17H23N7O/c1-4-5-6-14-20-12(2)9-15(21-14)18-7-8-24-11-19-13-10-23(3)22-16(13)17(24)25/h9-11H,4-8H2,1-3H3,(H,18,20,21)
• InChIKey: AYMBDSDSMGRWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4267116
• LogD (pH = 7.4): 1.6614492
• Log P: 1.7814307
• 摩尔折射率: 110.6329 cm^3
• 极化性: 35.276165 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.63
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7