({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 605656
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(cnn1cc(cn2)CN(Cc1ccncc1)CCC)c1ccccc1
• Canonical SMILES: CCCN(Cc1cnc2n(c1)ncc2c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H23N5/c1-2-12-26(15-18-8-10-23-11-9-18)16-19-13-24-22-21(14-25-27(22)17-19)20-6-4-3-5-7-20/h3-11,13-14,17H,2,12,15-16H2,1H3
• InChIKey: VDCFOBNHGHRZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propyl)(pyridin-4-ylmethyl)amine
• 别名: N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.283339
• LogD (pH = 7.4): 3.0292883
• Log P: 3.6277258
• 摩尔折射率: 119.1808 cm^3
• 极化性: 42.835217 Å^3
• 极化表面积: 46.32 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: 2.51
• LOG S: -1.64
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 7