2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-5-methoxy-3-methyl-1H-indole

• ChemBase编号: 348770
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1Cc2n(cnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4O/c1-12-15-7-14(22-2)3-4-16(15)19-17(12)10-20-5-6-21-11-18-8-13(21)9-20/h3-4,7-8,11,19H,5-6,9-10H2,1-2H3
• InChIKey: SEIRYKWKPRIVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-5-methoxy-3-methyl-1H-indole
• 别名: 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 17.042435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23307955
• LogD (pH = 7.4): 1.7388203
• Log P: 1.8673111
• 摩尔折射率: 87.4417 cm^3
• 极化性: 34.313873 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.32
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3