3-ethyl-1-methyl-6-(pyridin-3-ylmethyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 593002
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c(ncn(c2=O)Cc2cnccc2)c(nn1C)CC
• Canonical SMILES: CCc1nn(c2c1ncn(c2=O)Cc1cccnc1)C
• InChI: InChI=1S/C14H15N5O/c1-3-11-12-13(18(2)17-11)14(20)19(9-16-12)8-10-5-4-6-15-7-10/h4-7,9H,3,8H2,1-2H3
• InChIKey: QIDMGTWVKMWCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-6-(pyridin-3-ylmethyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 3-ethyl-1-methyl-6-(pyridin-3-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 3-ethyl-1-methyl-6-(pyridin-3-ylmethyl)-1,6-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): 0.56315655
• LogD (pH = 7.4): 0.63398296
• Log P: 0.63498574
• 摩尔折射率: 88.2511 cm^3
• 极化性: 27.718855 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.42
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3