N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 664724
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(Cc2cnccc2)CC1)CC
• Canonical SMILES: CCc1cc(NC2CCN(CC2)Cc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H28N6/c1-4-18-12-20(27-21(24-18)15(2)16(3)25-27)23-19-7-10-26(11-8-19)14-17-6-5-9-22-13-17/h5-6,9,12-13,19,23H,4,7-8,10-11,14H2,1-3H3
• InChIKey: KQHQTETYSRUVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30153298
• LogD (pH = 7.4): 1.4687141
• Log P: 2.225346
• 摩尔折射率: 119.9786 cm^3
• 极化性: 41.19006 Å^3
• 极化表面积: 58.35 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.03
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5