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

• ChemBase编号: 840110
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nc(SCC(=O)N2CCCC(C2)Cn2ccnc2C)[nH]c(=O)c1
• InChI: InChI=1S/C17H23N5O2S/c1-12-8-15(23)20-17(19-12)25-11-16(24)22-6-3-4-14(10-22)9-21-7-5-18-13(21)2/h5,7-8,14H,3-4,6,9-11H2,1-2H3,(H,19,20,23)
• InChIKey: PZDXDIITLFEPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.721843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5985804
• LogD (pH = 7.4): 0.15147968
• Log P: 0.26633027
• 摩尔折射率: 99.4683 cm^3
• 极化性: 37.415756 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5