2-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 754865
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1c(C)nc2n1cccn2)CC1CCCO1
• InChI: InChI=1S/C21H24N4O2/c1-15-6-3-7-17(12-15)13-24(14-18-8-4-11-27-18)20(26)19-16(2)23-21-22-9-5-10-25(19)21/h3,5-7,9-10,12,18H,4,8,11,13-14H2,1-2H3
• InChIKey: ZIINTMSWTXHDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8130672
• LogD (pH = 7.4): 1.8131412
• Log P: 1.8131422
• 摩尔折射率: 106.0389 cm^3
• 极化性: 39.383728 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5