2-ethoxy-6-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 510959
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: n1c(nccc1C1CN(Cc2c(c(OCC)ccc2)O)CCC1)SCCN1CCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4O2S/c1-2-30-22-9-5-7-20(23(22)29)18-28-14-6-8-19(17-28)21-10-11-25-24(26-21)31-16-15-27-12-3-4-13-27/h5,7,9-11,19,29H,2-4,6,8,12-18H2,1H3
• InChIKey: PWJFGULUYDTZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.465187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8959937
• LogD (pH = 7.4): 1.5653181
• Log P: 3.371167
• 摩尔折射率: 129.1596 cm^3
• 极化性: 49.788567 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.61
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7