N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 383439
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(nc2n(n1)cccn2)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C14H18N6O2/c21-13(12-17-14-15-4-3-7-20(14)18-12)16-10-8-22-9-11(10)19-5-1-2-6-19/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,16,21)/t10-,11-/m0/s1
• InChIKey: STTCRQGRBIVGEO-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.875262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7394933
• LogD (pH = 7.4): -0.07775117
• Log P: 0.30644885
• 摩尔折射率: 91.2159 cm^3
• 极化性: 29.934313 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.93
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3