4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]aniline

• ChemBase编号: 835455
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc2c(n1C)cccc2)CNc1ccc(C(=O)N2Cc3n(cnc3)CC2)cc1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)c1ccc(cc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N6O/c1-26-20-5-3-2-4-19(20)25-21(26)13-24-17-8-6-16(7-9-17)22(29)27-10-11-28-15-23-12-18(28)14-27/h2-9,12,15,24H,10-11,13-14H2,1H3
• InChIKey: PBMPBKVMNWXCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]aniline
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]aniline
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 17.096237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0617607
• LogD (pH = 7.4): 1.5965925
• Log P: 1.6297455
• 摩尔折射率: 113.243 cm^3
• 极化性: 43.012226 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.77
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4