N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 348084
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12n(c(cc(n1)C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)C(C)C)ncn2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H22N6O3/c1-10(2)16-6-14(22-18-19-9-20-24(16)18)17(25)21-15-8-26-7-12(15)5-13-4-11(3)23-27-13/h4,6,9-10,12,15H,5,7-8H2,1-3H3,(H,21,25)/t12-,15+/m1/s1
• InChIKey: HWUFTZPFKIDNHY-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9787017
• LogD (pH = 7.4): 0.97870743
• Log P: 0.9787076
• 摩尔折射率: 110.1408 cm^3
• 极化性: 36.419735 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.14
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5