2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 607310
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n2c(nc1C)nccc2
• Canonical SMILES: CC(N(C(=O)c1c(C)nc2n1cccn2)Cc1nccn1C)C
• InChI: InChI=1S/C16H20N6O/c1-11(2)22(10-13-17-7-9-20(13)4)15(23)14-12(3)19-16-18-6-5-8-21(14)16/h5-9,11H,10H2,1-4H3
• InChIKey: QWOIEMCKNZJLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-isopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]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): -0.71561724
• LogD (pH = 7.4): -0.18476345
• Log P: -0.16711278
• 摩尔折射率: 89.0889 cm^3
• 极化性: 32.567646 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 0.45
• LOG S: -1.86
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4