methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 458103
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(CN(C(Cc2nccc(c2)C)C)C)ccc1)c1ncccn1
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1cccn1c1ncccn1)C)C
• InChI: InChI=1S/C19H23N5/c1-15-7-10-20-17(12-15)13-16(2)23(3)14-18-6-4-11-24(18)19-21-8-5-9-22-19/h4-12,16H,13-14H2,1-3H3
• InChIKey: LBEVSILHFJICJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09507922
• LogD (pH = 7.4): 1.7461252
• Log P: 3.3067198
• 摩尔折射率: 106.9338 cm^3
• 极化性: 36.982483 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.17
• LOG S: -1.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6