2-({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 432031
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: [nH]1c(=O)c2c(nc1NCc1c(C(F)(F)F)oc(c1)C)CNCC2
• Canonical SMILES: Cc1oc(c(c1)CNc1nc2CNCCc2c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O2/c1-7-4-8(11(23-7)14(15,16)17)5-19-13-20-10-6-18-3-2-9(10)12(22)21-13/h4,18H,2-3,5-6H2,1H3,(H2,19,20,21,22)
• InChIKey: DAMAFKMNOOGHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-({[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.9467797
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8553538
• LogD (pH = 7.4): -0.17566909
• Log P: 0.171599
• 摩尔折射率: 77.4704 cm^3
• 极化性: 27.888548 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.54
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4