2-ethoxy-5-(2-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 444087
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(cc(c2nc(N[C@H]3[C@@H](CNC3)O)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C17H20N4O4/c1-2-25-15-4-3-10(7-11(15)16(23)24)12-5-6-19-17(20-12)21-13-8-18-9-14(13)22/h3-7,13-14,18,22H,2,8-9H2,1H3,(H,23,24)(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: JBRFUIUZBPVCGP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6081407
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.491416
• LogD (pH = 7.4): -1.4894977
• Log P: -1.4879739
• 摩尔折射率: 92.4824 cm^3
• 极化性: 36.106785 Å^3
• 极化表面积: 116.6 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: 7
• 质子供体: 4
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 6