N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 620542
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1n2c(nc1)cncc2)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C15H16N6O2S/c1-9-5-13(22)20-15(19-9)24-10(2)14(23)18-7-11-6-17-12-8-16-3-4-21(11)12/h3-6,8,10H,7H2,1-2H3,(H,18,23)(H,19,20,22)
• InChIKey: ZNAFVCMMABCBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.6956415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5699218
• LogD (pH = 7.4): -0.5868087
• Log P: -0.5678381
• 摩尔折射率: 92.7447 cm^3
• 极化性: 34.294456 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.68
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5