4,4,4-trifluoro-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

• ChemBase编号: 403515
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CCC(F)(F)F)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c1-11-20-13-10-23(14(24)4-6-16(17,18)19)9-5-12(13)15(21-11)22-7-2-3-8-22/h2-10H2,1H3
• InChIKey: DJHZDSVVRALJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• 别名: 2-methyl-4-pyrrolidin-1-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1844404
• LogD (pH = 7.4): 2.357284
• Log P: 2.3600047
• 摩尔折射率: 85.2423 cm^3
• 极化性: 30.798664 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3