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

• ChemBase编号: 675011
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N1(C(=O)c2cc(NCc3c(ccs3)C)ccc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-5-8-25-18(14)11-21-16-4-2-3-15(9-16)19(24)22-6-7-23-13-20-10-17(23)12-22/h2-5,8-10,13,21H,6-7,11-12H2,1H3
• InChIKey: XIKYWCTTYBDGRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.22435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9990261
• LogD (pH = 7.4): 2.4411297
• Log P: 2.4729476
• 摩尔折射率: 102.0399 cm^3
• 极化性: 37.348606 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4