6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 861973
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-21(2)12-13-23-11-8-19-17(23)14-6-9-24(10-7-14)18(26)15-4-5-16(25)22(3)20-15/h4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3
• InChIKey: NVYPLFLGUNEBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-2-methylpyridazin-3-one
• 别名: 6-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4527364
• LogD (pH = 7.4): -1.487802
• Log P: 0.043399584
• 摩尔折射率: 100.8521 cm^3
• 极化性: 37.681137 Å^3
• 极化表面积: 74.04 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: 5
• 质子供体: 0
• Log P: -1.54
• LOG S: -1.81
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5