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

• ChemBase编号: 468405
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H19N5O3/c1-10-6-13(25-21-10)7-12-8-24-9-14(12)20-16(23)15-11(2)19-17-18-4-3-5-22(15)17/h3-6,12,14H,7-9H2,1-2H3,(H,20,23)/t12-,14+/m1/s1
• InChIKey: IUGVNUSJIPGUAH-OCCSQVGLSA-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]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.848169
• LogD (pH = 7.4): -0.8480867
• Log P: -0.84808564
• 摩尔折射率: 92.0212 cm^3
• 极化性: 33.61067 Å^3
• 极化表面积: 94.55 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: 0.13
• LOG S: -3.11
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4