2-methyl-5-[2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 590443
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)N(Cc2c1cccn2)CCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C1N(CCC2OCCN(C2)c2cnn(c(=O)c2)C)Cc2c1cccn2
• InChI: InChI=1S/C18H21N5O3/c1-21-17(24)9-13(10-20-21)22-7-8-26-14(11-22)4-6-23-12-16-15(18(23)25)3-2-5-19-16/h2-3,5,9-10,14H,4,6-8,11-12H2,1H3
• InChIKey: IPXBPCCZHFDEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[2-(2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)morpholin-4-yl]pyridazin-3-one
• 别名: 6-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.985911
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7822968
• LogD (pH = 7.4): -0.7817147
• Log P: -0.78170717
• 摩尔折射率: 96.9982 cm^3
• 极化性: 35.75832 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.82
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4