1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentane-1,2-dione

• ChemBase编号: 514406
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(=O)CCC)CC2)N(C)C
• Canonical SMILES: CCCC(=O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-4-8-17(25)20(26)24-12-11-15-16(13-24)21-18(22-19(15)23(2)3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3
• InChIKey: JUEPAMAGIYDLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentane-1,2-dione
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentane-1,2-dione
• 别名: 1-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 19.968803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9917586
• LogD (pH = 7.4): 4.025796
• Log P: 4.026248
• 摩尔折射率: 113.0507 cm^3
• 极化性: 38.909428 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5