1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 583771
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H23N5O/c1-15-7-3-4-8-17(15)23-10-6-11-24(14-13-23)19(26)18-16(2)22-20-21-9-5-12-25(18)20/h3-5,7-9,12H,6,10-11,13-14H2,1-2H3
• InChIKey: OBZADVKRZHNLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• 别名: 2-methyl-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3415253
• LogD (pH = 7.4): 1.4664303
• Log P: 1.4682795
• 摩尔折射率: 104.5856 cm^3
• 极化性: 37.99157 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.36
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2