2-ethoxy-5-(2-{[(1s,4s)-4-aminocyclohexyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 601689
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)N[C@@H]2CC[C@H](N)CC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H24N4O3/c1-2-26-17-8-3-12(11-15(17)18(24)25)16-9-10-21-19(23-16)22-14-6-4-13(20)5-7-14/h3,8-11,13-14H,2,4-7,20H2,1H3,(H,24,25)(H,21,22,23)/t13-,14+
• InChIKey: ONULVLSRJSWKOB-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[(1s,4s)-4-aminocyclohexyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[(1s,4s)-4-aminocyclohexyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 5-{2-[(cis-4-aminocyclohexyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3754482
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.11632224
• LogD (pH = 7.4): 0.13359855
• Log P: 0.13347289
• 摩尔折射率: 100.4355 cm^3
• 极化性: 39.1552 Å^3
• 极化表面积: 110.36 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: 3
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 6