{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(quinolin-8-ylmethyl)amine

• ChemBase编号: 823356
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1c(ncc(c1C)C(NCc1c2ncccc2ccc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cccc2c1nccc2
• InChI: InChI=1S/C22H21N5/c1-15(25-13-19-6-3-5-17-7-4-10-24-21(17)19)20-14-26-22(27-16(20)2)18-8-11-23-12-9-18/h3-12,14-15,25H,13H2,1-2H3
• InChIKey: BCWBGAUTERWIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(quinolin-8-ylmethyl)amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(quinolin-8-ylmethyl)amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-(8-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2624983
• LogD (pH = 7.4): 1.9550018
• Log P: 3.1795995
• 摩尔折射率: 116.7687 cm^3
• 极化性: 43.038822 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 1.57
• LOG S: -4.36
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5