N,N-dimethyl-2-[methyl({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amino]propanamide

• ChemBase编号: 631532
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(CN(C(C(=O)N(C)C)C)C)ccc1)c1ncccc1
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C16H22N4O/c1-13(16(21)18(2)3)19(4)12-14-8-7-11-20(14)15-9-5-6-10-17-15/h5-11,13H,12H2,1-4H3
• InChIKey: HRKJDNMIXBDWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})amino]propanamide
• 别名: N,N-dimethyl-2-{methyl[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]amino}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.060234405
• LogD (pH = 7.4): 1.6076688
• Log P: 1.8601046
• 摩尔折射率: 94.5813 cm^3
• 极化性: 32.362896 Å^3
• 极化表面积: 41.37 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: 1.65
• LOG S: -2.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5