7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 460781
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H17N7O2/c1-9-5-13-19-11(6-10(2)23(13)20-9)16(25)21-3-4-22-12(15(17)24)7-18-14(22)8-21/h5-7H,3-4,8H2,1-2H3,(H2,17,24)
• InChIKey: IZOHNJKSUUHFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85899913
• LogD (pH = 7.4): -0.83066654
• Log P: -0.83029103
• 摩尔折射率: 100.7926 cm^3
• 极化性: 32.90006 Å^3
• 极化表面积: 111.41 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: 1
• Log P: 0.03
• LOG S: -3.01
• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 2