N,5,7-trimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 563320
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12n(nc(c1)C(=O)N(Cc1[nH]c(=O)c3c(n1)cccc3)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H18N6O2/c1-11-8-12(2)25-17(20-11)9-15(23-25)19(27)24(3)10-16-21-14-7-5-4-6-13(14)18(26)22-16/h4-9H,10H2,1-3H3,(H,21,22,26)
• InChIKey: KGPZOBMXSMGFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1421798
• LogD (pH = 7.4): 1.1403883
• Log P: 1.1425164
• 摩尔折射率: 112.8454 cm^3
• 极化性: 36.725937 Å^3
• 极化表面积: 91.96 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: 0.08
• LOG S: -3.22
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3