7-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 404557
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H17N5O2/c1-9(2)19-6-10(5-17-19)14(21)18-4-3-11-12(7-18)15-8-16-13(11)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16,20)
• InChIKey: QLTOAQAFGYMOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1-isopropylpyrazole-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48961687
• LogD (pH = 7.4): -0.4936891
• Log P: -0.48954397
• 摩尔折射率: 89.5868 cm^3
• 极化性: 28.610456 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -0.96
• LOG S: -1.79
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2