6-methyl-2-[(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)sulfanyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 599544
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H23N5O2S/c1-13-4-3-5-19-15(13)11-22-6-8-23(9-7-22)17(25)12-26-18-20-14(2)10-16(24)21-18/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,21,24)
• InChIKey: UGCZWQBBIHNROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)sulfanyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-[(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)sulfanyl]-3H-pyrimidin-4-one
• 别名: 6-methyl-2-[(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)thio]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.70346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46956903
• LogD (pH = 7.4): 0.7973274
• Log P: 0.82278186
• 摩尔折射率: 103.9607 cm^3
• 极化性: 39.368744 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.9
• LOG S: -1.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5