N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 441228
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(C(=O)N[C@H]3[C@H]4C[C@@H](C3)CC4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2)CC
• InChI: InChI=1S/C19H27N5O/c1-3-23(4-2)11-14-9-20-18-16(10-21-24(18)12-14)19(25)22-17-8-13-5-6-15(17)7-13/h9-10,12-13,15,17H,3-8,11H2,1-2H3,(H,22,25)/t13-,15+,17+/m0/s1
• InChIKey: GAJCFIBYMNKDIR-YSVLISHTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.893741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.899465
• LogD (pH = 7.4): 0.86094075
• Log P: 1.9252695
• 摩尔折射率: 109.4198 cm^3
• 极化性: 37.394344 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.11
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6