N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 371829
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(nc(cc1NCC1CCN(C(=O)C3CC3)CC1)c1ccncc1)ccn2
• Canonical SMILES: O=C(N1CCC(CC1)CNc1cc(nc2n1ncc2)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(17-1-2-17)26-11-6-15(7-12-26)14-23-20-13-18(16-3-8-22-9-4-16)25-19-5-10-24-27(19)20/h3-5,8-10,13,15,17,23H,1-2,6-7,11-12,14H2
• InChIKey: SISACWNHYFKGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-5-(4-pyridinyl)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): 1.5152501
• LogD (pH = 7.4): 1.524424
• Log P: 1.5245425
• 摩尔折射率: 117.7675 cm^3
• 极化性: 41.742264 Å^3
• 极化表面积: 75.42 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: 1.62
• LOG S: -3.33
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5