N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 382906
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C14H19N5O3/c1-4-22-11-7-21-6-10(11)16-13(20)12-17-18-14-15-8(2)5-9(3)19(12)14/h5,10-11H,4,6-7H2,1-3H3,(H,16,20)/t10-,11-/m0/s1
• InChIKey: POYGCEXESXQJGL-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.313211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1594985
• LogD (pH = 7.4): -1.1594983
• Log P: -1.1594979
• 摩尔折射率: 82.4063 cm^3
• 极化性: 29.718964 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.64
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4