5-methoxy-N-methyl-N-(quinolin-5-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 825883
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(ncc(cn1)OC)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1cnc(nc1)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H16N4O/c1-20(16-18-9-13(21-2)10-19-16)11-12-5-3-7-15-14(12)6-4-8-17-15/h3-10H,11H2,1-2H3
• InChIKey: QWCFCOAPZFAVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-(quinolin-5-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-N-methyl-N-(quinolin-5-ylmethyl)pyrimidin-2-amine
• 别名: 5-methoxy-N-methyl-N-(5-quinolinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5425067
• LogD (pH = 7.4): 2.5607836
• Log P: 2.5610218
• 摩尔折射率: 82.094 cm^3
• 极化性: 32.10139 Å^3
• 极化表面积: 51.14 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: 3.16
• LOG S: -3.94
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4