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

• ChemBase编号: 344725
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(c2nc(N[C@@H]3[C@@H](O)CCCC3)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-8-7-12(11-13(17)18(24)25)14-9-10-20-19(21-14)22-15-5-3-4-6-16(15)23/h7-11,15-16,23H,2-6H2,1H3,(H,24,25)(H,20,21,22)/t15-,16-/m0/s1
• InChIKey: VXXARYPZXVVYHA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[(1S,2S)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[(1S,2S)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{[(1S*,2S*)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.368203
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9175614
• LogD (pH = 7.4): -0.5240991
• Log P: 2.0090356
• 摩尔折射率: 98.47 cm^3
• 极化性: 38.254288 Å^3
• 极化表面积: 104.57 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: 2.36
• LOG S: -3.82
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 6