N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 697366
• 分子式: C21H21FN4
• 平均质量: 348.4166432
• 单一同位素质量: 348.17502491
• SMILES: n1c(nc2c(c1NCCc1ccc(F)cc1)CCNC2)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H21FN4/c22-17-8-6-15(7-9-17)10-13-24-21-18-11-12-23-14-19(18)25-20(26-21)16-4-2-1-3-5-16/h1-9,23H,10-14H2,(H,24,25,26)
• InChIKey: ORQLALDOFPICKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8863794
• LogD (pH = 7.4): 3.6419082
• Log P: 4.4431844
• 摩尔折射率: 114.2601 cm^3
• 极化性: 39.04382 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.32
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5