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

• ChemBase编号: 448087
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-12-5-16(27-24-12)6-14-10-26-11-17(14)23-19(25)15-8-21-18(22-9-15)13-3-2-4-20-7-13/h2-5,7-9,14,17H,6,10-11H2,1H3,(H,23,25)/t14-,17+/m1/s1
• InChIKey: IDMWXRLVJIADJU-PBHICJAKSA-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-3-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-3-yl)pyrimidine-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.170255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46293572
• LogD (pH = 7.4): 0.47115454
• Log P: 0.47126123
• 摩尔折射率: 108.7391 cm^3
• 极化性: 37.30166 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.25
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5