methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 379114
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: c12c(cnn1cc(cn2)CN(Cc1c2c(nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C24H21N5/c1-28(17-20-9-5-11-23-21(20)10-6-12-25-23)15-18-13-26-24-22(14-27-29(24)16-18)19-7-3-2-4-8-19/h2-14,16H,15,17H2,1H3
• InChIKey: GNOOPDPOJVXQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.519577
• LogD (pH = 7.4): 3.2946506
• Log P: 4.1237226
• 摩尔折射率: 125.9864 cm^3
• 极化性: 46.75268 Å^3
• 极化表面积: 46.32 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: 2.8
• LOG S: -4.46
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5