1-(6-methylpyridazin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 784915
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(N2CCN(c3c(cncc3)C)CCC2)ccc(n1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H21N5/c1-13-12-17-7-6-15(13)20-8-3-9-21(11-10-20)16-5-4-14(2)18-19-16/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: UNNHBMOUYFFFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(6-methyl-3-pyridazinyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6861858
• LogD (pH = 7.4): 0.77892417
• Log P: 1.7036235
• 摩尔折射率: 87.3963 cm^3
• 极化性: 31.521116 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.58
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2