N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 572194
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CN(C(=O)C2CC2)CCC1)CC
• Canonical SMILES: CCc1cc(NCC2CCCN(C2)C(=O)C2CC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H29N5O/c1-4-17-10-18(25-19(22-17)13(2)14(3)23-25)21-11-15-6-5-9-24(12-15)20(26)16-7-8-16/h10,15-16,21H,4-9,11-12H2,1-3H3
• InChIKey: GFYPBNOGZFKKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2270699
• LogD (pH = 7.4): 2.2273893
• Log P: 2.2273934
• 摩尔折射率: 113.9125 cm^3
• 极化性: 38.818893 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5