N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 313736
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(=O)[nH]c(cc1C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C18H24N4O4/c1-10(2)4-13-7-15(21-18(24)19-13)17(23)20-16-9-25-8-12(16)6-14-5-11(3)22-26-14/h5,7,10,12,16H,4,6,8-9H2,1-3H3,(H,20,23)(H,19,21,24)/t12-,16+/m1/s1
• InChIKey: YCZYFYORHQXQRU-WBMJQRKESA-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]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.627679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66107684
• LogD (pH = 7.4): 0.6588405
• Log P: 0.66111094
• 摩尔折射率: 96.3493 cm^3
• 极化性: 36.074905 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.57
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6