3-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 520527
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H19N5O3/c1-11(24-10-20-15-6-4-3-5-14(15)19(24)27)18(26)23-8-7-13-16(9-23)21-12(2)22-17(13)25/h3-6,10-11H,7-9H2,1-2H3,(H,21,22,25)
• InChIKey: UROKIPIOLBIDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)quinazolin-4-one
• 别名: 2-methyl-7-[2-(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: 9.222164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2789715
• LogD (pH = 7.4): -0.283512
• Log P: -0.2777516
• 摩尔折射率: 101.0669 cm^3
• 极化性: 36.738197 Å^3
• 极化表面积: 94.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2