7-(3-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: 461724
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-2-4-13-9-15(24-23-13)19(27)25-8-6-14-16(11-25)21-17(22-18(14)26)12-5-3-7-20-10-12/h3,5,7,9-10H,2,4,6,8,11H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: DEXNKHYWUAFGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.888717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49308023
• LogD (pH = 7.4): 0.482564
• Log P: 0.49507353
• 摩尔折射率: 101.9044 cm^3
• 极化性: 37.268913 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 4