2-cyclopropyl-5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 325969
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C20H23N3O2S/c1-13-2-6-15(7-3-13)26-16-8-10-23(11-9-16)20(25)17-12-21-18(14-4-5-14)22-19(17)24/h2-3,6-7,12,14,16H,4-5,8-11H2,1H3,(H,21,22,24)
• InChIKey: JRBIVXDADFFWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-({4-[(4-methylphenyl)thio]piperidin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.271644
• LogD (pH = 7.4): 4.2715116
• Log P: 4.271648
• 摩尔折射率: 105.3316 cm^3
• 极化性: 39.5873 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4