2-({1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 514123
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC(c2ncc[nH]2)CC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H21N5O2S/c1-10-9-13(22)20-16(19-10)24-11(2)15(23)21-7-3-12(4-8-21)14-17-5-6-18-14/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20,22)
• InChIKey: AOBADSYTULWSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-1-methyl-2-oxoethyl}thio)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.698259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05147219
• LogD (pH = 7.4): 0.6528348
• Log P: 0.71702945
• 摩尔折射率: 94.6215 cm^3
• 极化性: 35.656887 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4