7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 744605
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: C1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H21FN4O/c1-23(2)17-13-7-10-24(11-16(13)21-12-22-17)18(25)19(8-9-19)14-5-3-4-6-15(14)20/h3-6,12H,7-11H2,1-2H3
• InChIKey: JFRGLJAPJRUTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-N,N-dimethyl-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: 0
• LogD (pH = 5.5): 2.633348
• LogD (pH = 7.4): 2.6539357
• Log P: 2.6542048
• 摩尔折射率: 95.2773 cm^3
• 极化性: 35.258736 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3