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

• ChemBase编号: 442979
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-2-9-25-16(5-8-21-25)19(27)24-10-6-14-15(12-24)22-17(23-18(14)26)13-4-3-7-20-11-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,22,23,26)
• InChIKey: QNSOELSVLABJOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21974202
• LogD (pH = 7.4): 0.2109329
• Log P: 0.22160526
• 摩尔折射率: 112.5736 cm^3
• 极化性: 37.268616 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.07
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4