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

• ChemBase编号: 539068
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(ncn(c1=O)CCN(c1cc(ccc1)C)CC)cn(n2)C
• Canonical SMILES: CCN(c1cccc(c1)C)CCn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C17H21N5O/c1-4-21(14-7-5-6-13(2)10-14)8-9-22-12-18-15-11-20(3)19-16(15)17(22)23/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: RHHJNLGKTYPBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-{2-[ethyl(3-methylphenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.388142
• LogD (pH = 7.4): 2.5398011
• Log P: 2.5421224
• 摩尔折射率: 104.6349 cm^3
• 极化性: 33.43292 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.79
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5