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

• ChemBase编号: 328462
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN(CCC(N1CCCC1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCC(N1CCCC1)C
• InChI: InChI=1S/C22H29N5/c1-18(26-11-6-7-12-26)10-13-25(2)16-19-14-23-22-21(15-24-27(22)17-19)20-8-4-3-5-9-20/h3-5,8-9,14-15,17-18H,6-7,10-13,16H2,1-2H3
• InChIKey: GWWOCTNSUPUOJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5695286
• LogD (pH = 7.4): 0.32698762
• Log P: 3.1425714
• 摩尔折射率: 122.2968 cm^3
• 极化性: 44.150043 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: 2.48
• LOG S: -2.96
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 7