N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 638153
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-19(18-15-24-10-5-9-21-20(24)22-18)23(14-17-8-4-12-26-17)11-13-27-16-6-2-1-3-7-16/h1-3,5-7,9-10,15,17H,4,8,11-14H2
• InChIKey: GNXMYTRLMIMFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5537643
• LogD (pH = 7.4): 1.5537761
• Log P: 1.5537763
• 摩尔折射率: 102.0963 cm^3
• 极化性: 38.39205 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7