2-methyl-6-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 324214
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(ncn(c1=O)CC(c1oc(cc1)C)N1CCOCC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c1-12-3-4-15(25-12)14(21-5-7-24-8-6-21)10-22-11-18-13-9-20(2)19-16(13)17(22)23/h3-4,9,11,14H,5-8,10H2,1-2H3
• InChIKey: KPSWUSJJUKCWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.288552
• LogD (pH = 7.4): 0.60046107
• Log P: 0.60632044
• 摩尔折射率: 105.2445 cm^3
• 极化性: 34.394245 Å^3
• 极化表面积: 76.1 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: 6
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.51
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 4