{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 459288
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1(c2ncccn2)c(CNC(c2c(nc(nc2)c2ccncc2)C)C)ccc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cccn1c1ncccn1
• InChI: InChI=1S/C21H21N7/c1-15(19-14-26-20(27-16(19)2)17-6-10-22-11-7-17)25-13-18-5-3-12-28(18)21-23-8-4-9-24-21/h3-12,14-15,25H,13H2,1-2H3
• InChIKey: LLKNNVSWFWXPMC-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}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06912657
• LogD (pH = 7.4): 1.688045
• Log P: 2.4655066
• 摩尔折射率: 129.0876 cm^3
• 极化性: 41.859436 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.96
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6