N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 748940
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-5-7-23-15(9-11)21-14(4)16(23)17(24)19-6-8-22-13(3)10-12(2)20-18(22)25/h5,7,9-10H,6,8H2,1-4H3,(H,19,24)
• InChIKey: JWCGTZNINLDLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.035112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18918307
• LogD (pH = 7.4): 0.2615404
• Log P: 0.26255095
• 摩尔折射率: 97.7238 cm^3
• 极化性: 35.37578 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4