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

• ChemBase编号: 863600
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C21H26N4/c1-16-9-11-23-19(12-16)13-18(3)24(4)15-21-8-7-17(2)25(21)20-6-5-10-22-14-20/h5-12,14,18H,13,15H2,1-4H3
• InChIKey: GUNROVJRUGXSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl({[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl})[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07467019
• LogD (pH = 7.4): 1.8611783
• Log P: 3.533333
• 摩尔折射率: 113.3163 cm^3
• 极化性: 40.352325 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6