3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(morpholin-4-yl)quinoline

• ChemBase编号: 515872
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(cc2c(n1)cccc2)CN1Cc2n(cnc2)CC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2ccccc2cc1CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H23N5O/c1-2-4-19-16(3-1)11-17(20(22-19)24-7-9-26-10-8-24)13-23-5-6-25-15-21-12-18(25)14-23/h1-4,11-12,15H,5-10,13-14H2
• InChIKey: PHSUOMOUCGDXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(morpholin-4-yl)quinoline
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(morpholin-4-yl)quinoline
• 别名: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-2-morpholin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2959882
• LogD (pH = 7.4): 2.0762887
• Log P: 2.1344535
• 摩尔折射率: 102.7112 cm^3
• 极化性: 39.901382 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: -0.74
• LOG S: -0.11
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3