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

• ChemBase编号: 471458
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H20N6O2/c20-18(27)15-9-21-16-10-23(7-8-24(15)16)17(26)11-25-14-4-2-1-3-13(14)22-19(25)12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H2,20,27)
• InChIKey: QMOIBNBOASUONP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46984464
• LogD (pH = 7.4): -0.0044375346
• Log P: 0.006395931
• 摩尔折射率: 98.1833 cm^3
• 极化性: 38.301094 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: 0.59
• LOG S: -2.36
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4