{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 402895
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c(CNC(c2c(nc(nc2)c2ccncc2)C)C)ccc1)c1cnccc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cccn1c1cccnc1
• InChI: InChI=1S/C22H22N6/c1-16(21-15-26-22(27-17(21)2)18-7-10-23-11-8-18)25-14-20-6-4-12-28(20)19-5-3-9-24-13-19/h3-13,15-16,25H,14H2,1-2H3
• InChIKey: WCZBDXQTGSBZAQ-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-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18477306
• LogD (pH = 7.4): 1.765303
• Log P: 2.578308
• 摩尔折射率: 130.3204 cm^3
• 极化性: 43.45641 Å^3
• 极化表面积: 68.52 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.64
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6