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

• ChemBase编号: 666779
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C16H15N7O2/c17-13-6-11(21-22-13)16(25)23-5-3-10-12(8-23)19-14(20-15(10)24)9-2-1-4-18-7-9/h1-2,4,6-7H,3,5,8H2,(H3,17,21,22)(H,19,20,24)
• InChIKey: HTDYHZSNYUSXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-amino-1H-pyrazole-3-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-amino-1H-pyrazole-3-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-amino-1H-pyrazol-3-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: 8.942193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0571036
• LogD (pH = 7.4): -1.0661067
• Log P: -1.0551869
• 摩尔折射率: 91.7892 cm^3
• 极化性: 33.006104 Å^3
• 极化表面积: 129.36 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: 5
• 质子供体: 3
• Log P: -1.32
• LOG S: -1.84
• 极化表面积: 133.65 Å^2
• 可自由旋转的化学键: 2