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

• ChemBase编号: 593698
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN(CCN1C(C)CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCN1CCCCC1C
• InChI: InChI=1S/C22H29N5/c1-18-8-6-7-11-26(18)13-12-25(2)16-19-14-23-22-21(15-24-27(22)17-19)20-9-4-3-5-10-20/h3-5,9-10,14-15,17-18H,6-8,11-13,16H2,1-2H3
• InChIKey: LHXXLOGOZUNZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methylpiperidin-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[2-(2-methylpiperidin-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-2-(2-methylpiperidin-1-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10026014
• LogD (pH = 7.4): 1.4360236
• Log P: 3.5271804
• 摩尔折射率: 122.0324 cm^3
• 极化性: 44.150043 Å^3

Provided by Chembridge

• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.16