2-[(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 476489
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1Cc2n(cnc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C14H17N5O2S/c1-9-5-12(20)17-14(16-9)22-10(2)13(21)18-3-4-19-8-15-6-11(19)7-18/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17,20)
• InChIKey: MDPAGWMKXYMEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1-methyl-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.697934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4524811
• LogD (pH = 7.4): -0.029874248
• Log P: 0.020887915
• 摩尔折射率: 85.8024 cm^3
• 极化性: 31.988111 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.06
• LOG S: -2.89
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3