5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 652878
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(N2Cc3n(nc(c3)C(=O)O)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc(N2CCn3c(C2)cc(n3)C(=O)O)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17-18-13-6-4-3-5-12(13)15(19-17)22-7-8-23-11(10-22)9-14(20-23)16(24)25/h9H,3-8,10H2,1-2H3,(H,24,25)
• InChIKey: UFQCHDXNWPZIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6402309
• LogD (pH = 7.4): 0.2386957
• Log P: 0.64926255
• 摩尔折射率: 107.2061 cm^3
• 极化性: 34.496563 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.38
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3