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

• ChemBase编号: 793072
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-12-7-15(28-25-12)8-14-10-27-11-17(14)23-19(26)16-9-22-20(21)24-18(16)13-5-3-2-4-6-13/h2-7,9,14,17H,8,10-11H2,1H3,(H,23,26)(H2,21,22,24)/t14-,17+/m1/s1
• InChIKey: TXCRZCBLNGFSDJ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-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: 14.600161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2246596
• LogD (pH = 7.4): 1.2259034
• Log P: 1.2259194
• 摩尔折射率: 104.8955 cm^3
• 极化性: 39.9839 Å^3
• 极化表面积: 116.16 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: 2
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 5