2-(dimethylamino)-7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 431142
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H21N5O4/c1-9-11(8-24-4)13(19-25-9)15(23)21-6-5-10-12(7-21)17-16(20(2)3)18-14(10)22/h5-8H2,1-4H3,(H,17,18,22)
• InChIKey: LYUVBEFTYPMERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57584924
• LogD (pH = 7.4): -0.562891
• Log P: -0.5531479
• 摩尔折射率: 92.6614 cm^3
• 极化性: 33.38403 Å^3
• 极化表面积: 100.27 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: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.64
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 4