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

• ChemBase编号: 380815
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1(cc(cc1)CN(Cc1c(cncc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C16H23N3/c1-13(2)19-8-6-15(11-19)10-18(4)12-16-5-7-17-9-14(16)3/h5-9,11,13H,10,12H2,1-4H3
• InChIKey: ZAIZWKXSJDLPIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.27098882
• LogD (pH = 7.4): 2.0445247
• Log P: 3.011808
• 摩尔折射率: 80.9205 cm^3
• 极化性: 31.017887 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.07
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5