6-[(diethylamino)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 356758
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(C(=O)N[C@@H]3CC[C@H](CC3)O)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@@H]1CC[C@H](CC1)O)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)11-13-9-19-17-16(10-20-23(17)12-13)18(25)21-14-5-7-15(24)8-6-14/h9-10,12,14-15,24H,3-8,11H2,1-2H3,(H,21,25)/t14-,15-
• InChIKey: QTVHRJLWSKROBU-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(trans-4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.895748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.029881
• LogD (pH = 7.4): -0.26947513
• Log P: 0.7948537
• 摩尔折射率: 108.4723 cm^3
• 极化性: 36.913807 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.8
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6