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

• ChemBase编号: 727948
• 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)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H23N5O2S/c1-13-11-15(23)20-17(19-13)25-12-16(24)22-9-3-2-5-14(22)6-10-21-8-4-7-18-21/h4,7-8,11,14H,2-3,5-6,9-10,12H2,1H3,(H,19,20,23)
• InChIKey: HHIHOBHJYAUQAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0732642
• LogD (pH = 7.4): 1.0550078
• Log P: 1.0736423
• 摩尔折射率: 110.6059 cm^3
• 极化性: 37.485413 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6