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

• ChemBase编号: 586704
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12c(ncn(c1=O)CC(N(CC)C)CC)cn(n2)C
• Canonical SMILES: CCC(N(CC)C)Cn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C13H21N5O/c1-5-10(16(3)6-2)7-18-9-14-11-8-17(4)15-12(11)13(18)19/h8-10H,5-7H2,1-4H3
• InChIKey: RYUKHGBJNDWZHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1823938
• LogD (pH = 7.4): -0.6518884
• Log P: 1.0766782
• 摩尔折射率: 88.038 cm^3
• 极化性: 27.994799 Å^3
• 极化表面积: 53.73 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: 0
• Log P: 0.0
• LOG S: -2.43
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5