N-methyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 317952
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1nn2c(c1)nccc2)CCc1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-24(13-8-16-6-2-3-9-21-16)17-7-4-11-25(15-17)20(27)18-14-19-22-10-5-12-26(19)23-18/h2-3,5-6,9-10,12,14,17H,4,7-8,11,13,15H2,1H3
• InChIKey: QHZLJEYYAVBZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2554332
• LogD (pH = 7.4): 0.49823236
• Log P: 1.6463097
• 摩尔折射率: 114.1366 cm^3
• 极化性: 39.380592 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.97
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5