{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 773784
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(ncc(cn1)CNC(Cc1ncccc1C)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1ncccc1C)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H24N4/c1-15-6-4-8-19(10-15)21-24-13-18(14-25-21)12-23-17(3)11-20-16(2)7-5-9-22-20/h4-10,13-14,17,23H,11-12H2,1-3H3
• InChIKey: IKUCLTFNHZFPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(3-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0422051
• LogD (pH = 7.4): 2.6310341
• Log P: 4.1741605
• 摩尔折射率: 112.5155 cm^3
• 极化性: 39.912582 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -1.89
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6