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

• ChemBase编号: 856269
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(c(CN(Cc2c(cncc2)C)C)ccc1)c1cnccc1
• Canonical SMILES: CN(Cc1cccn1c1cccnc1)Cc1ccncc1C
• InChI: InChI=1S/C18H20N4/c1-15-11-20-9-7-16(15)13-21(2)14-18-6-4-10-22(18)17-5-3-8-19-12-17/h3-12H,13-14H2,1-2H3
• InChIKey: QWUZEUNWDCBVSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09270281
• LogD (pH = 7.4): 1.8671619
• Log P: 2.598712
• 摩尔折射率: 99.5706 cm^3
• 极化性: 34.971813 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -1.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5