3-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 682458
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(=O)c2c(nc1)cncc2)C(c1c(nn(c1C)C)C)C
• Canonical SMILES: Cc1nn(c(c1C(n1cnc2c(c1=O)ccnc2)C)C)C
• InChI: InChI=1S/C15H17N5O/c1-9-14(10(2)19(4)18-9)11(3)20-8-17-13-7-16-6-5-12(13)15(20)21/h5-8,11H,1-4H3
• InChIKey: ZCFXBFHUDMUNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(trimethylpyrazol-4-yl)ethyl]pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62795407
• LogD (pH = 7.4): 0.63055193
• Log P: 0.63058513
• 摩尔折射率: 93.3152 cm^3
• 极化性: 29.46887 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.63
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2