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

• ChemBase编号: 317264
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(no1)CC(C)C)CC2)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)7-11-8-14(25-20-11)16(24)22-6-5-12-13(9-22)18-17(21(3)4)19-15(12)23/h8,10H,5-7,9H2,1-4H3,(H,18,19,23)
• InChIKey: FQHXREATXFBXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4397417
• LogD (pH = 7.4): 0.4593103
• Log P: 0.46915862
• 摩尔折射率: 94.5621 cm^3
• 极化性: 34.471554 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4