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

• ChemBase编号: 542931
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: C1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O/c1-13-22-17-12-25(11-8-14(17)18(23-13)24(2)3)19(26)20(9-10-20)15-6-4-5-7-16(15)21/h4-7H,8-12H2,1-3H3
• InChIKey: QEOJZZAWCQURKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-N,N,2-trimethyl-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): 3.2342312
• LogD (pH = 7.4): 3.4257038
• Log P: 3.428787
• 摩尔折射率: 99.9017 cm^3
• 极化性: 37.019993 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: 2.31
• LOG S: -3.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3