2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 856957
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: n12c(nc(n2)CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)nc(cc1O)C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)Cc1nc2n(n1)c(O)cc(n2)C
• InChI: InChI=1S/C17H20N6O4/c1-9-4-16(25)23-17(18-9)20-14(21-23)6-15(24)19-13-8-26-7-11(13)5-12-3-10(2)22-27-12/h3-4,11,13,25H,5-8H2,1-2H3,(H,19,24)/t11-,13+/m1/s1
• InChIKey: KVVDFDUCAHXUMW-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 8.147065
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3671711
• LogD (pH = 7.4): 0.29881874
• Log P: 0.3681264
• 摩尔折射率: 105.9055 cm^3
• 极化性: 35.453716 Å^3
• 极化表面积: 127.67 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: 8
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.77
• 极化表面积: 127.67 Å^2
• 可自由旋转的化学键: 5