methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 678243
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: c1(ncc(cn1)CN(Cc1c2c(nccc2)ccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H19N5/c1-26(15-17-6-4-9-19-18(17)7-5-11-22-19)14-16-12-24-21(25-13-16)20-8-2-3-10-23-20/h2-13H,14-15H2,1H3
• InChIKey: FAFNNQSPSWGKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(2-pyridin-2-ylpyrimidin-5-yl)-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): 0.85892886
• LogD (pH = 7.4): 2.6387265
• Log P: 3.363446
• 摩尔折射率: 112.6811 cm^3
• 极化性: 41.282917 Å^3
• 极化表面积: 54.8 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: 2.73
• LOG S: -3.01
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5