2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 447619
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)Cn1c(=O)cc(cn1)N(C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-15(23-8-6-5-7-16(23)20-13)11-22(4)18(26)12-24-17(25)9-14(10-19-24)21(2)3/h5-10H,11-12H2,1-4H3
• InChIKey: YAPSDSIITHBLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.589736
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3873279
• LogD (pH = 7.4): -0.7391169
• Log P: -0.71713275
• 摩尔折射率: 101.212 cm^3
• 极化性: 36.80088 Å^3
• 极化表面积: 73.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 5