7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 601631
• 分子式: C15H16N8O2
• 平均质量: 340.33994
• 单一同位素质量: 340.13962179
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H16N8O2/c1-8-5-9(2)23-15(18-8)19-13(20-23)14(25)21-3-4-22-10(12(16)24)6-17-11(22)7-21/h5-6H,3-4,7H2,1-2H3,(H2,16,24)
• InChIKey: SIDGIULCDXTGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.88292634
• LogD (pH = 7.4): -0.8542007
• Log P: -0.8538199
• 摩尔折射率: 100.6568 cm^3
• 极化性: 32.090214 Å^3
• 极化表面积: 124.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.872557
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -0.72
• LOG S: -2.38
• 极化表面积: 124.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6