2-(2-{[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 596302
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-11-6-14(28-24-11)7-13-9-27-10-17(13)23-19-21-5-3-15(22-19)16-8-12(18(25)26)2-4-20-16/h2-6,8,13,17H,7,9-10H2,1H3,(H,25,26)(H,21,22,23)/t13-,17+/m1/s1
• InChIKey: HCRYWAPUOLLZDN-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6697526
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6285485
• LogD (pH = 7.4): -2.0680015
• Log P: 0.92596585
• 摩尔折射率: 101.1411 cm^3
• 极化性: 38.543827 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.69
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6