7-cyclopropanecarbonyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 622979
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2ccc(OC(F)(F)F)cc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1ccc(cc1)OC(F)(F)F)C1CC1
• InChI: InChI=1S/C19H19F3N4O2/c20-19(21,22)28-14-5-1-12(2-6-14)9-23-17-15-7-8-26(18(27)13-3-4-13)10-16(15)24-11-25-17/h1-2,5-6,11,13H,3-4,7-10H2,(H,23,24,25)
• InChIKey: NGEVADDDEKLGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[4-(trifluoromethoxy)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.179825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.320072
• LogD (pH = 7.4): 3.3417203
• Log P: 3.3420036
• 摩尔折射率: 93.913 cm^3
• 极化性: 35.59682 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5