2-amino-7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 786792
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C14H16N6O2/c15-14-16-10-6-20(5-4-8(10)12(21)17-14)13(22)11-7-2-1-3-9(7)18-19-11/h1-6H2,(H,18,19)(H3,15,16,17,21)
• InChIKey: JDRZLBXLOTUJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4714237
• LogD (pH = 7.4): -0.46480075
• Log P: -0.45665362
• 摩尔折射率: 81.0334 cm^3
• 极化性: 28.989145 Å^3
• 极化表面积: 116.47 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: 3
• Log P: -0.8
• LOG S: -2.02
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 1