[2-(azepan-1-yl)ethyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 689520
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN(CCN1CCCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCN1CCCCCC1
• InChI: InChI=1S/C22H29N5/c1-25(13-14-26-11-7-2-3-8-12-26)17-19-15-23-22-21(16-24-27(22)18-19)20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,2-3,7-8,11-14,17H2,1H3
• InChIKey: PIRXVYQMAJBNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: (2-azepan-1-ylethyl)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): 0.08841456
• LogD (pH = 7.4): 1.287029
• Log P: 3.555174
• 摩尔折射率: 122.2146 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.22
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6