5-(4-methyl-1,4-diazepan-1-yl)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 454344
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(nc(c1)Cn1c(=O)cc(cn1)N1CCN(CCC1)C)ccc(c2)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H24N6O/c1-15-4-5-18-21-16(13-24(18)12-15)14-25-19(26)10-17(11-20-25)23-7-3-6-22(2)8-9-23/h4-5,10-13H,3,6-9,14H2,1-2H3
• InChIKey: XWCNICYQORDQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.827207
• LogD (pH = 7.4): -1.0626506
• Log P: 0.6150757
• 摩尔折射率: 104.4773 cm^3
• 极化性: 38.203926 Å^3
• 极化表面积: 56.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.77
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 3