7-(cyclopropylmethyl)-2-(3-hydroxyazetidine-1-carbonyl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 546545
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2sccc2)c1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1
• InChI: InChI=1S/C18H18N4O3S/c23-12-7-21(8-12)17(24)13-9-20-10-14(15-2-1-5-26-15)22(6-11-3-4-11)18(25)16(20)19-13/h1-2,5,9-12,23H,3-4,6-8H2
• InChIKey: KHZPCQOMBSAELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-hydroxyazetidine-1-carbonyl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-hydroxyazetidine-1-carbonyl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]-6-(2-thienyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8140751
• LogD (pH = 7.4): 0.8140751
• Log P: 0.8140751
• 摩尔折射率: 96.6754 cm^3
• 极化性: 36.08859 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.82
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4