N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 224716
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N4O2/c1-12-20-15-7-3-2-6-14(15)17(23)21(12)10-9-19-16(22)13-5-4-8-18-11-13/h2-8,11H,9-10H2,1H3,(H,19,22)
• InChIKey: UPJHJDZSPUQKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]pyridine-3-carboxamide

登记号

• PubChem SID: 164280626
• PubChem CID: 30370772

理论计算性质

• Acid pKa: 13.829505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6471004
• LogD (pH = 7.4): 0.6553751
• Log P: 0.6554814
• 摩尔折射率: 88.1938 cm^3
• 极化性: 32.047688 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 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