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

• ChemBase编号: 474003
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n2c(nc1)CN(C(=O)COCc1nc3c([nH]1)cc(cc3)C)CC2)C(=O)N
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H20N6O3/c1-11-2-3-12-13(6-11)22-15(21-12)9-27-10-17(25)23-4-5-24-14(18(19)26)7-20-16(24)8-23/h2-3,6-7H,4-5,8-10H2,1H3,(H2,19,26)(H,21,22)
• InChIKey: FPSWSJSHJRIZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79716843
• LogD (pH = 7.4): -0.65979266
• Log P: -0.65777653
• 摩尔折射率: 97.382 cm^3
• 极化性: 37.898693 Å^3
• 极化表面积: 119.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 119.13 Å^2
• 可自由旋转的化学键: 5