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

• ChemBase编号: 480106
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12scc(c1ncnc2NCCC1CN(c2cc(=O)n(nc2)C)CCO1)C
• Canonical SMILES: Cc1csc2c1ncnc2NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N6O2S/c1-12-10-27-17-16(12)20-11-21-18(17)19-4-3-14-9-24(5-6-26-14)13-7-15(25)23(2)22-8-13/h7-8,10-11,14H,3-6,9H2,1-2H3,(H,19,20,21)
• InChIKey: OQFVYTZWELYSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2173259
• LogD (pH = 7.4): 1.224207
• Log P: 1.2242955
• 摩尔折射率: 107.4318 cm^3
• 极化性: 39.95929 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
• Acid pKa: 18.002497

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.55
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5