[(2-methoxypyrimidin-5-yl)methyl](methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 485080
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(ncc(CN(Cc2c3c(nccc3)ccc2)C)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H18N4O/c1-21(11-13-9-19-17(22-2)20-10-13)12-14-5-3-7-16-15(14)6-4-8-18-16/h3-10H,11-12H2,1-2H3
• InChIKey: RYFYTDGPLXZTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-(2-methoxypyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12130934
• LogD (pH = 7.4): 1.6489141
• Log P: 2.3943748
• 摩尔折射率: 86.2081 cm^3
• 极化性: 34.347782 Å^3
• 极化表面积: 51.14 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: 2.13
• LOG S: -2.15
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5