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

• ChemBase编号: 753378
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(c2nc(ncc2)N[C@@H]2CC[C@H](CC2)O)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-8-3-12(11-15(17)18(24)25)16-9-10-20-19(22-16)21-13-4-6-14(23)7-5-13/h3,8-11,13-14,23H,2,4-7H2,1H3,(H,24,25)(H,20,21,22)/t13-,14-
• InChIKey: NOCOQJRWEALMRY-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3754451
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.60617477
• LogD (pH = 7.4): -0.83548766
• Log P: 1.6864126
• 摩尔折射率: 98.778 cm^3
• 极化性: 38.254337 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: 2.22
• LOG S: -3.7
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 6