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

• ChemBase编号: 692397
• 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(cc1NC1CN(Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCc1cc(NC2CCCN(C2)Cc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H28N6/c1-4-18-11-20(27-21(24-18)15(2)16(3)25-27)23-19-8-6-10-26(14-19)13-17-7-5-9-22-12-17/h5,7,9,11-12,19,23H,4,6,8,10,13-14H2,1-3H3
• InChIKey: MEHFWJGHZAMNOR-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-3-amine
• IUPAC传统名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-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): 0.1349985
• LogD (pH = 7.4): 1.9067631
• Log P: 2.682749
• 摩尔折射率: 119.7578 cm^3
• 极化性: 41.190033 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: 2.96
• LOG S: -2.08
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5