4-(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 604580
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1c3c(ncn1)CCC3)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)c1ncnc2c1CCC2
• InChI: InChI=1S/C21H20N6O2/c22-18(28)12-4-6-13(7-5-12)19-25-17-10-27(9-8-15(17)21(29)26-19)20-14-2-1-3-16(14)23-11-24-20/h4-7,11H,1-3,8-10H2,(H2,22,28)(H,25,26,29)
• InChIKey: XBCKNKXOEDXQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-[7-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.996724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1306388
• LogD (pH = 7.4): 1.4103884
• Log P: 1.4253266
• 摩尔折射率: 110.7474 cm^3
• 极化性: 39.88449 Å^3
• 极化表面积: 113.57 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: 1.48
• LOG S: -3.3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 3