3-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 784849
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCn1c(=O)c3c(nc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-12-21-16-10-23(8-6-13(16)18(26)22-12)17(25)7-9-24-11-20-15-5-3-2-4-14(15)19(24)27/h2-5,11H,6-10H2,1H3,(H,21,22,26)
• InChIKey: QDRLCALXWLAFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)quinazolin-4-one
• 别名: 2-methyl-7-[3-(4-oxoquinazolin-3(4H)-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6119818
• LogD (pH = 7.4): -0.61527866
• Log P: -0.6095031
• 摩尔折射率: 101.2724 cm^3
• 极化性: 36.738308 Å^3
• 极化表面积: 94.44 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.27
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3