2-methyl-5-[4-(2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 495250
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: C1(n2c(=NC1=O)cccc2)(CC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CC1(C)C(=O)N=c2n1cccc2
• InChI: InChI=1S/C19H22N6O3/c1-19(18(28)21-15-5-3-4-6-25(15)19)12-17(27)24-9-7-23(8-10-24)14-11-16(26)22(2)20-13-14/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: HCPBTZHWVSLFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(2-{3-methyl-2-oxoimidazo[1,2-a]pyridin-3-yl}acetyl)piperazin-1-yl]pyridazin-3-one
• 别名: 3-methyl-3-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]-2-oxoethyl}imidazo[1,2-a]pyridin-2(3H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.641054
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2422652
• LogD (pH = 7.4): -1.2422622
• Log P: -1.2422622
• 摩尔折射率: 105.6759 cm^3
• 极化性: 38.371494 Å^3
• 极化表面积: 88.89 Å^2