1-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 530035
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(c2n(nc1)cccn2)CN(C1CCN(CC1)CC)CCc1ncccc1
• Canonical SMILES: CCN1CCC(CC1)N(Cc1cnn2c1nccc2)CCc1ccccn1
• InChI: InChI=1S/C21H28N6/c1-2-25-13-8-20(9-14-25)26(15-7-19-6-3-4-10-22-19)17-18-16-24-27-12-5-11-23-21(18)27/h3-6,10-12,16,20H,2,7-9,13-15,17H2,1H3
• InChIKey: KOFRSWOJNMODKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-ethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.062103
• LogD (pH = 7.4): -0.42552435
• Log P: 1.8032688
• 摩尔折射率: 119.1489 cm^3
• 极化性: 41.750786 Å^3
• 极化表面积: 49.56 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.09
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 7