6-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 322193
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12c(ncn(c1=O)CCSCc1oc(cc1)CN(C)C)cn(n2)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCn1cnc2c(c1=O)nn(c2)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-19(2)8-12-4-5-13(23-12)10-24-7-6-21-11-17-14-9-20(3)18-15(14)16(21)22/h4-5,9,11H,6-8,10H2,1-3H3
• InChIKey: XWTBNUUIVYHUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5917782
• LogD (pH = 7.4): 0.17851236
• Log P: 0.9409296
• 摩尔折射率: 109.0803 cm^3
• 极化性: 35.69147 Å^3
• 极化表面积: 66.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.04
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 7