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

• ChemBase编号: 540744
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(ncn(c1=O)CC(c1cc(ccc1)C)N(C)C)cn(n2)C
• Canonical SMILES: CN(C(c1cccc(c1)C)Cn1cnc2c(c1=O)nn(c2)C)C
• InChI: InChI=1S/C17H21N5O/c1-12-6-5-7-13(8-12)15(20(2)3)10-22-11-18-14-9-21(4)19-16(14)17(22)23/h5-9,11,15H,10H2,1-4H3
• InChIKey: DPYMJHQDUZLPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[2-(dimethylamino)-2-(3-methylphenyl)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): -0.6879751
• LogD (pH = 7.4): 1.0798647
• Log P: 2.0784342
• 摩尔折射率: 103.6706 cm^3
• 极化性: 33.81185 Å^3
• 极化表面积: 53.73 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: 0
• Log P: 1.06
• LOG S: -2.38
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4