2-(4-fluorophenyl)-2-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 493807
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H20FN5O/c21-14-6-4-13(5-7-14)18(12-27)25-19-15-8-10-22-11-17(15)24-20(26-19)16-3-1-2-9-23-16/h1-7,9,18,22,27H,8,10-12H2,(H,24,25,26)
• InChIKey: LHPPOQMVDAXUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-(4-fluorophenyl)-2-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethanol
• 别名: 2-(4-fluorophenyl)-2-[(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.004816
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.16110466
• LogD (pH = 7.4): 1.9158478
• Log P: 2.6909962
• 摩尔折射率: 112.9387 cm^3
• 极化性: 38.848312 Å^3
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.35
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 5