1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{2-methylimidazo[1,2-a]pyridin-5-yl}urea

• ChemBase编号: 354225
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(NC(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cccc1nc(c2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)Nc1cccc2n1cc(n2)C
• InChI: InChI=1S/C18H21N5O3/c1-11-6-14(26-22-11)7-13-9-25-10-15(13)20-18(24)21-17-5-3-4-16-19-12(2)8-23(16)17/h3-6,8,13,15H,7,9-10H2,1-2H3,(H2,20,21,24)/t13-,15+/m1/s1
• InChIKey: BDWGUULHDARFOW-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.577415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51347065
• LogD (pH = 7.4): 0.28944352
• Log P: 0.3269833
• 摩尔折射率: 97.0051 cm^3
• 极化性: 35.797195 Å^3
• 极化表面积: 93.69 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4