2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoacetamide

• ChemBase编号: 663062
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C16H18N6O2/c1-21(2)15-11-5-8-22(16(24)13(17)23)9-12(11)19-14(20-15)10-3-6-18-7-4-10/h3-4,6-7H,5,8-9H2,1-2H3,(H2,17,23)
• InChIKey: WLBCCXHFBYKDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoacetamide
• 别名: 2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.502624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47913817
• LogD (pH = 7.4): 0.50653785
• Log P: 0.506898
• 摩尔折射率: 99.937 cm^3
• 极化性: 33.651825 Å^3
• 极化表面积: 105.31 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: -1.07
• LOG S: -1.98
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 3