2-(4-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 362513
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: n1c(nccc1C1CN(Cc2ccc(cc2)OCCO)CCC1)SCCN1CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4O2S/c29-15-16-30-22-7-5-20(6-8-22)18-28-13-3-4-21(19-28)23-9-10-25-24(26-23)31-17-14-27-11-1-2-12-27/h5-10,21,29H,1-4,11-19H2
• InChIKey: BGYXIDSLXSUJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2213335
• LogD (pH = 7.4): 1.3125731
• Log P: 3.1720984
• 摩尔折射率: 128.7224 cm^3
• 极化性: 49.802513 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.07
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 10