2-amino-7-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 655150
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H18N4O4/c1-8-13(14-11(22)3-2-4-12(14)25-8)16(24)21-6-5-9-10(7-21)19-17(18)20-15(9)23/h2-7H2,1H3,(H3,18,19,20,23)
• InChIKey: ZVOYRKMZZKCKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51669335
• LogD (pH = 7.4): -0.51476395
• Log P: -0.5066878
• 摩尔折射率: 90.7686 cm^3
• 极化性: 32.883587 Å^3
• 极化表面积: 118.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.25
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 1