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

• ChemBase编号: 445356
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C18H21N5O2/c1-11-5-6-15-21-14(4)16(23(15)10-11)17(24)19-7-8-22-13(3)9-12(2)20-18(22)25/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)
• InChIKey: FHNXBOLRDUTNSS-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]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.998772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13770807
• LogD (pH = 7.4): 0.26071602
• Log P: 0.26255095
• 摩尔折射率: 97.7238 cm^3
• 极化性: 35.374134 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: 1.69
• LOG S: -3.12
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4