butyl 2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate

• ChemBase编号: 392084
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)OCCCC)CC2)N(C)C
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-4-5-8-21-14(20)18-7-6-10-11(9-18)15-13(17(2)3)16-12(10)19/h4-9H2,1-3H3,(H,15,16,19)
• InChIKey: SABKXSQFIZZXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• IUPAC传统名: butyl 2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• 别名: butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate

理论计算性质

JChem

• Log P: 0.710134
• 摩尔折射率: 79.7013 cm^3
• 极化性: 29.850588 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.006331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6672374
• LogD (pH = 7.4): 0.7000689

Provided by Chembridge

• Log P: 1.29
• LOG S: -2.45
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1