2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 790844
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cn1c(=O)cc(N2Cc3c(CC2)cccc3)cn1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O2/c1-14-20-10-19(29-22(20)25-15(2)24-14)13-27-21(28)9-18(11-23-27)26-8-7-16-5-3-4-6-17(16)12-26/h3-6,9,11,19H,7-8,10,12-13H2,1-2H3
• InChIKey: YZQGCQCQURKEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5962317
• LogD (pH = 7.4): 2.6418238
• Log P: 2.6424372
• 摩尔折射率: 112.1997 cm^3
• 极化性: 41.325336 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3