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

• ChemBase编号: 695700
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C=C(C)C)CC2)N(C)C
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-14(2)12-18(25)24-11-10-16-17(13-24)21-19(22-20(16)23(3)4)15-8-6-5-7-9-15/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: FGDSWRUKIXZTQJ-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]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbut-2-en-1-one
• 别名: N,N-dimethyl-7-(3-methylbut-2-enoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9773123
• LogD (pH = 7.4): 4.0113635
• Log P: 4.0118155
• 摩尔折射率: 113.08 cm^3
• 极化性: 38.608288 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3