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

• ChemBase编号: 360509
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1CCc3c(C1)nc([nH]c3=O)C)C(=O)CO2
• InChI: InChI=1S/C19H20N4O4/c1-11-3-4-16-15(7-11)23(18(25)10-27-16)9-17(24)22-6-5-13-14(8-22)20-12(2)21-19(13)26/h3-4,7H,5-6,8-10H2,1-2H3,(H,20,21,26)
• InChIKey: NJAWIOSYQZCTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-methyl-4-(2-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-2H-1,4-benzoxazin-3-one
• 别名: 2-methyl-7-[(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetyl]-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): -0.662908
• LogD (pH = 7.4): -0.668579
• Log P: -0.6628323
• 摩尔折射率: 97.7591 cm^3
• 极化性: 36.847477 Å^3
• 极化表面积: 91.31 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: 1.48
• LOG S: -3.15
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2