1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 394589
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1n(ccc1)C)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C17H22N4O/c1-14-13-18-7-6-15(14)20-9-4-10-21(12-11-20)17(22)16-5-3-8-19(16)2/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: FGYSXBRSICTJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(1-methylpyrrole-2-carbonyl)-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60428226
• LogD (pH = 7.4): 0.66448087
• Log P: 1.588748
• 摩尔折射率: 88.7611 cm^3
• 极化性: 32.707996 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2