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

• ChemBase编号: 544338
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1noc(c1)C(C)C)CC2)N(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)13-7-11(19-24-13)15(23)21-6-5-10-12(8-21)17-16(20(3)4)18-14(10)22/h7,9H,5-6,8H2,1-4H3,(H,17,18,22)
• InChIKey: LVGBTWLACQQHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43169108
• LogD (pH = 7.4): 0.4487622
• Log P: 0.45857057
• 摩尔折射率: 90.0899 cm^3
• 极化性: 32.64557 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.5
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3