dimethyl({[4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase编号: 683502
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c(nc2n1cccn2)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)13-17-14-25(11-12-27-16-17)15-19-20(18-7-4-3-5-8-18)23-21-22-9-6-10-26(19)21/h3-10,17H,11-16H2,1-2H3
• InChIKey: IFVPJDYBMONNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1915197
• LogD (pH = 7.4): -0.7889551
• Log P: 1.5556984
• 摩尔折射率: 109.625 cm^3
• 极化性: 42.98002 Å^3
• 极化表面积: 45.9 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.82
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5