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

• ChemBase编号: 627782
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C16H21N5O3/c1-5-12-17-9(2)13(24-12)15(23)21-7-6-10-11(8-21)18-16(20(3)4)19-14(10)22/h5-8H2,1-4H3,(H,18,19,22)
• InChIKey: LBNCKPLDWJYGRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58906335
• LogD (pH = 7.4): -0.57182944
• Log P: -0.56201845
• 摩尔折射率: 89.1206 cm^3
• 极化性: 32.570034 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: -1.13
• LOG S: -1.96
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3