N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 847409
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-17(12-22-20(23-15)24(2)3)19(27)25(4)14-18-21-10-11-26(18)13-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3
• InChIKey: NSTKCDXBOLRJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-(dimethylamino)-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3805078
• LogD (pH = 7.4): 1.8780457
• Log P: 1.8932467
• 摩尔折射率: 106.9639 cm^3
• 极化性: 39.40735 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6