2-(dimethylamino)-7-(9H-fluorene-9-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 763009
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1c3c(c4c1cccc4)cccc3)CC2)N(C)C
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C23H22N4O2/c1-26(2)23-24-19-13-27(12-11-18(19)21(28)25-23)22(29)20-16-9-5-3-7-14(16)15-8-4-6-10-17(15)20/h3-10,20H,11-13H2,1-2H3,(H,24,25,28)
• InChIKey: YTPVPDZKPSBMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(9H-fluorene-9-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(9H-fluorene-9-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(9H-fluoren-9-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.006259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9260993
• LogD (pH = 7.4): 1.9422597
• Log P: 1.9520534
• 摩尔折射率: 112.6737 cm^3
• 极化性: 43.380077 Å^3
• 极化表面积: 65.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.59
• 极化表面积: 69.3 Å^2