1-[1-methyl-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 763418
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(cn(c(c1)CN(Cc1c(cncc1)C)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1ccncc1C
• InChI: InChI=1S/C16H21N3O/c1-12-8-17-6-5-14(12)9-18(3)11-16-7-15(13(2)20)10-19(16)4/h5-8,10H,9,11H2,1-4H3
• InChIKey: MTBVYTVLTHTGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)pyrrol-3-yl]ethanone
• 别名: 1-[1-methyl-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2891779
• LogD (pH = 7.4): 1.5940281
• Log P: 1.7160735
• 摩尔折射率: 82.0334 cm^3
• 极化性: 31.045612 Å^3
• 极化表面积: 38.13 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: 1.25
• LOG S: 0.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5