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

• ChemBase编号: 721828
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C13H15N5O2/c1-7-5-10(17-16-7)13(20)18-4-3-9-11(6-18)14-8(2)15-12(9)19/h5H,3-4,6H2,1-2H3,(H,16,17)(H,14,15,19)
• InChIKey: CFRHJKIVGTXEJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.128526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2867913
• LogD (pH = 7.4): -1.2938142
• Log P: -1.286533
• 摩尔折射率: 74.1629 cm^3
• 极化性: 26.78415 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.45
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 1