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

• ChemBase编号: 474421
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H22N4O3/c1-13-8-17(28-25-13)9-16-11-27-12-19(16)24-21(26)18-10-22-14(2)23-20(18)15-6-4-3-5-7-15/h3-8,10,16,19H,9,11-12H2,1-2H3,(H,24,26)/t16-,19+/m1/s1
• InChIKey: AHFIOBKTNUDFBW-APWZRJJASA-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]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9055856
• LogD (pH = 7.4): 1.905754
• Log P: 1.9057562
• 摩尔折射率: 104.8735 cm^3
• 极化性: 40.601685 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.77
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5