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

• ChemBase编号: 761824
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: C(=O)(c1cnc(nc1)C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N4O3/c1-9-3-13(22-19-9)4-11-7-21-8-14(11)18-15(20)12-5-16-10(2)17-6-12/h3,5-6,11,14H,4,7-8H2,1-2H3,(H,18,20)/t11-,14+/m1/s1
• InChIKey: WARKHDJLTANHQY-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.291932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13833539
• LogD (pH = 7.4): -0.13831204
• Log P: -0.13831122
• 摩尔折射率: 80.1093 cm^3
• 极化性: 29.734983 Å^3
• 极化表面积: 90.14 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: -0.66
• LOG S: -2.15
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4