5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 764573
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1c(N2CC(OCC2)CCNc2oc(nn2)C2CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H22N6O3/c1-21-14(23)8-12(9-18-21)22-6-7-24-13(10-22)4-5-17-16-20-19-15(25-16)11-2-3-11/h8-9,11,13H,2-7,10H2,1H3,(H,17,20)
• InChIKey: KIVVDEGBXVJETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.993644
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.653419
• LogD (pH = 7.4): -0.65340835
• Log P: -0.65339756
• 摩尔折射率: 94.6835 cm^3
• 极化性: 33.740444 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.2
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6