N-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopentan-2-yl)acetamide

• ChemBase编号: 320334
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(NC(=O)C)CCC)CC2
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)C)NC(=O)C
• InChI: InChI=1S/C15H22N4O3/c1-4-5-12(18-10(3)20)15(22)19-7-6-11-13(8-19)16-9(2)17-14(11)21/h12H,4-8H2,1-3H3,(H,18,20)(H,16,17,21)
• InChIKey: OIORELAFSFVCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopentan-2-yl)acetamide
• IUPAC传统名: N-(1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopentan-2-yl)acetamide
• 别名: N-{1-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]butyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.222046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0657732
• LogD (pH = 7.4): -1.071439
• Log P: -1.0656906
• 摩尔折射率: 81.7584 cm^3
• 极化性: 31.071192 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.78
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4