4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 319237
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1Cc2n(cnc2)CC1
• Canonical SMILES: O=c1cc(CN2CCn3c(C2)cnc3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C19H20N4O/c24-18-9-15(11-21-7-8-22-13-20-10-16(22)12-21)17-5-1-3-14-4-2-6-23(18)19(14)17/h1,3,5,9-10,13H,2,4,6-8,11-12H2
• InChIKey: CECYNNXKAWQPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3775162
• LogD (pH = 7.4): 1.1868179
• Log P: 1.2511909
• 摩尔折射率: 94.4618 cm^3
• 极化性: 35.430283 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.91
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2