2-methyl-7-(oxane-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 594010
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)C1CCOCC1
• InChI: InChI=1S/C14H19N3O3/c1-9-15-12-8-17(5-2-11(12)13(18)16-9)14(19)10-3-6-20-7-4-10/h10H,2-8H2,1H3,(H,15,16,18)
• InChIKey: OMEFCZMECDBEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(oxane-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-(oxane-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-(tetrahydro-2H-pyran-4-ylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0753386
• LogD (pH = 7.4): -1.0810037
• Log P: -1.075257
• 摩尔折射率: 74.0867 cm^3
• 极化性: 27.980946 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.41
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1