N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 821890
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c12c(cnn1cc(cn2)CN(C1CC1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN(C1CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H21N5/c1-2-6-18(7-3-1)21-13-25-27-15-17(12-24-22(21)27)14-26(20-9-10-20)16-19-8-4-5-11-23-19/h1-8,11-13,15,20H,9-10,14,16H2
• InChIKey: ZYBJTKXSXAYTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3396373
• LogD (pH = 7.4): 3.2534456
• Log P: 3.2954319
• 摩尔折射率: 116.5972 cm^3
• 极化性: 42.095016 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.03
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6