5,6-dimethyl-2-(2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 396538
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-13-19(26)25(21-16(15)2)14-20(27)24-7-5-18(6-8-24)17(3)23-11-9-22(4)10-12-23/h13,17-18H,5-12,14H2,1-4H3
• InChIKey: SUAGCXUBHCPNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-(2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 5,6-dimethyl-2-(2-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-2-oxoethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.615374
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1428065
• LogD (pH = 7.4): -1.7283854
• Log P: 0.19182324
• 摩尔折射率: 108.1294 cm^3
• 极化性: 41.338806 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.84
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4