methyl({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 766871
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-16(18-11-6-7-12-22-18)25(2)15-19-20(17-9-4-3-5-10-17)24-21-23-13-8-14-26(19)21/h3-14,16H,15H2,1-2H3
• InChIKey: BJUWBAPLVKOJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86474454
• LogD (pH = 7.4): 2.5029929
• Log P: 2.8588054
• 摩尔折射率: 104.4014 cm^3
• 极化性: 41.01117 Å^3
• 极化表面积: 46.32 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: 2.71
• LOG S: -1.71
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5