2-amino-7-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 539051
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C13H18N6O3S/c1-3-19-8(2)11(6-15-19)23(21,22)18-5-4-9-10(7-18)16-13(14)17-12(9)20/h6H,3-5,7H2,1-2H3,(H3,14,16,17,20)
• InChIKey: LOBGOYGRBUQXLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1895286
• LogD (pH = 7.4): -1.1869423
• Log P: -1.1788473
• 摩尔折射率: 96.6865 cm^3
• 极化性: 32.200077 Å^3
• 极化表面积: 122.68 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: 2
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 126.97 Å^2
• 可自由旋转的化学键: 2