{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 415655
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1c(ncc(c1C)C(NCc1nc(ccc1)C)C)c1ccncc1
• Canonical SMILES: Cc1cccc(n1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H21N5/c1-13-5-4-6-17(23-13)11-21-14(2)18-12-22-19(24-15(18)3)16-7-9-20-10-8-16/h4-10,12,14,21H,11H2,1-3H3
• InChIKey: KNNGPPKLNOQIAT-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}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(6-methylpyridin-2-yl)methyl]amine
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26117316
• LogD (pH = 7.4): 1.8524381
• Log P: 2.151455
• 摩尔折射率: 104.7598 cm^3
• 极化性: 37.21616 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: 0.69
• LOG S: -3.77
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5