N-methyl-2-({3-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzamide

• ChemBase编号: 186939
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n12c(nc(c(c2)C)Nc2c(C(=O)NC)cccc2)nc2c(c1=O)cccc2
• Canonical SMILES: CNC(=O)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1C
• InChI: InChI=1S/C20H17N5O2/c1-12-11-25-19(27)14-8-4-6-10-16(14)23-20(25)24-17(12)22-15-9-5-3-7-13(15)18(26)21-2/h3-11H,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: DTZSFALAHIFJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({3-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzamide
• IUPAC传统名: N-methyl-2-({3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl}amino)benzamide

登记号

• PubChem SID: 164242849
• PubChem CID: 1756984

理论计算性质

• Acid pKa: 14.986041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.936407
• LogD (pH = 7.4): 2.9364073
• Log P: 2.9364073
• 摩尔折射率: 105.7377 cm^3
• 极化性: 37.514355 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds