[2-(dimethylamino)ethyl](ethyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 714032
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c12c(cnn1cc(cn2)CN(CCN(C)C)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2c1ccccc1)CCN(C)C
• InChI: InChI=1S/C19H25N5/c1-4-23(11-10-22(2)3)14-16-12-20-19-18(13-21-24(19)15-16)17-8-6-5-7-9-17/h5-9,12-13,15H,4,10-11,14H2,1-3H3
• InChIKey: QEQYOPSNAJHKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](ethyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](ethyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N',N'-dimethyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.715859
• LogD (pH = 7.4): 0.85572964
• Log P: 2.6170473
• 摩尔折射率: 110.2202 cm^3
• 极化性: 39.351616 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.28
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 7