N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 459888
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-14-4-3-13-7-12(11-25-16(13)8-14)9-20-17(23)15-10-22-6-2-5-19-18(22)21-15/h2-6,8,10,12H,7,9,11H2,1H3,(H,20,23)
• InChIKey: MOPFJVRILBEGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89823806
• LogD (pH = 7.4): 0.89824986
• Log P: 0.89825004
• 摩尔折射率: 93.3279 cm^3
• 极化性: 34.70159 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4