1-[1-methyl-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 609397
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(cn(c(c1)CN(C(Cc1ncccc1)C)C)C)C(=O)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C17H23N3O/c1-13(9-16-7-5-6-8-18-16)19(3)12-17-10-15(14(2)21)11-20(17)4/h5-8,10-11,13H,9,12H2,1-4H3
• InChIKey: IFLMCDBTWZCRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyrrol-3-yl]ethanone
• 别名: 1-(1-methyl-5-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3911235
• LogD (pH = 7.4): 1.355959
• Log P: 1.9377117
• 摩尔折射率: 85.5882 cm^3
• 极化性: 32.893154 Å^3
• 极化表面积: 38.13 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: 1.38
• LOG S: -0.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6