1-methyl-4-(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)-1,4-diazepane

• ChemBase编号: 619899
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(ncc1)C)c1nnc(OC(CN2CCN(CCC2)C)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)n1ccnc1C)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H30N6O/c1-4-5-7-18(16-25-12-6-11-24(3)14-15-25)27-20-9-8-19(22-23-20)26-13-10-21-17(26)2/h4,8-10,13,18H,1,5-7,11-12,14-16H2,2-3H3
• InChIKey: QXYBILCBWXGBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(2-{[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)-1,4-diazepane
• 别名: 1-methyl-4-(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.20959
• LogD (pH = 7.4): 0.21345498
• Log P: 2.1432471
• 摩尔折射率: 120.3672 cm^3
• 极化性: 41.590054 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.22
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8