7-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 862189
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n2c(nc1)CN(C(=O)CCn1c(nc3c1cccc3)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-21-13-4-2-3-5-14(13)23(12)7-6-17(25)22-8-9-24-15(18(19)26)10-20-16(24)11-22/h2-5,10H,6-9,11H2,1H3,(H2,19,26)
• InChIKey: FNWLMGXTOLYYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2463706
• LogD (pH = 7.4): -0.56040967
• Log P: -0.53638756
• 摩尔折射率: 95.4835 cm^3
• 极化性: 37.18714 Å^3
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.3
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4