6-[(diethylamino)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 335039
• 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]3[C@@H](O)CCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H]1CCCC[C@@H]1O)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)11-13-9-19-17-14(10-20-23(17)12-13)18(25)21-15-7-5-6-8-16(15)24/h9-10,12,15-16,24H,3-8,11H2,1-2H3,(H,21,25)/t15-,16-/m0/s1
• InChIKey: KHNNHJLRQWYVLC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(1S*,2S*)-2-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.854123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.718066
• LogD (pH = 7.4): 0.042339664
• Log P: 1.1066686
• 摩尔折射率: 108.1643 cm^3
• 极化性: 36.913803 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: 1.41
• LOG S: -2.92
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6