2-methyl-6-{2-[(pyridin-3-yl)amino]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 781360
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c12c(ncn(c1=O)CCNc1cnccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCNc1cccnc1
• InChI: InChI=1S/C13H14N6O/c1-18-8-11-12(17-18)13(20)19(9-16-11)6-5-15-10-3-2-4-14-7-10/h2-4,7-9,15H,5-6H2,1H3
• InChIKey: LSJPAZXEAQAHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[(pyridin-3-yl)amino]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(pyridin-3-ylamino)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(3-pyridinylamino)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: 1
• LogD (pH = 5.5): -0.45580006
• LogD (pH = 7.4): -0.18637724
• Log P: -0.18104519
• 摩尔折射率: 88.4534 cm^3
• 极化性: 27.124786 Å^3
• 极化表面积: 75.41 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: 4
• 质子供体: 1
• Log P: -2.15
• LOG S: -0.65
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4