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

• ChemBase编号: 317874
• 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(cncc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C24H21N5/c1-28(17-21-9-5-8-20-13-25-11-10-22(20)21)15-18-12-26-24-23(14-27-29(24)16-18)19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3
• InChIKey: AWIURTUUTGDFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0955585
• LogD (pH = 7.4): 2.9425206
• Log P: 3.7378721
• 摩尔折射率: 126.3584 cm^3
• 极化性: 46.746845 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: 2.67
• LOG S: -4.35
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5