7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 544845
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H16N6O2/c1-2-15-14-16-5-9(6-17-14)13(22)20-4-3-10-11(7-20)18-8-19-12(10)21/h5-6,8H,2-4,7H2,1H3,(H,15,16,17)(H,18,19,21)
• InChIKey: CXVQENOUNGKDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1060672
• LogD (pH = 7.4): -1.1100713
• Log P: -1.1059252
• 摩尔折射率: 83.0687 cm^3
• 极化性: 29.408741 Å^3
• 极化表面积: 99.58 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: 2
• Log P: -1.67
• LOG S: -1.27
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3