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

• ChemBase编号: 419823
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C(=O)(c1cnc(nc1)c1ncccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H19N5O3/c1-12-6-15(27-24-12)7-13-10-26-11-17(13)23-19(25)14-8-21-18(22-9-14)16-4-2-3-5-20-16/h2-6,8-9,13,17H,7,10-11H2,1H3,(H,23,25)/t13-,17+/m1/s1
• InChIKey: NRQXNFQETBOJGO-DYVFJYSZSA-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]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.08
• LOG S: -3.24
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 108.3671 cm^3
• 极化性: 37.308163 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.059996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8583312
• LogD (pH = 7.4): 0.8583729
• Log P: 0.85837436