5-{2-[2-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 831815
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1c(N2CC(OCC2)CCNc2c3c(ncn2)CCC3)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1ncnc2c1CCC2
• InChI: InChI=1S/C18H24N6O2/c1-23-17(25)9-13(10-22-23)24-7-8-26-14(11-24)5-6-19-18-15-3-2-4-16(15)20-12-21-18/h9-10,12,14H,2-8,11H2,1H3,(H,19,20,21)
• InChIKey: QTNOOGAEZLGCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}ethyl)morpholin-4-yl]-2-methylpyridazin-3-one
• 别名: 5-{2-[2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)ethyl]-4-morpholinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05454116
• LogD (pH = 7.4): 0.32273912
• Log P: 0.33060044
• 摩尔折射率: 101.8799 cm^3
• 极化性: 36.68048 Å^3
• 极化表面积: 82.95 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: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5