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

• ChemBase编号: 720727
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)20-17-18-6-13(7-19-17)16(23)21-15-9-24-8-12(15)5-14-4-11(3)22-25-14/h4,6-7,10,12,15H,5,8-9H2,1-3H3,(H,21,23)(H,18,19,20)/t12-,15+/m1/s1
• InChIKey: HDYORFRFQYOCEP-DOMZBBRYSA-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-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.759848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2678422
• LogD (pH = 7.4): 0.26792943
• Log P: 0.26793075
• 摩尔折射率: 94.7921 cm^3
• 极化性: 34.625286 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.99
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6