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

• ChemBase编号: 509822
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: n1c(nccc1C1CN(Cc2cc(OCCO)ccc2)CCC1)SCCN1CCCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4O2S/c29-14-15-30-22-7-3-5-20(17-22)18-28-12-4-6-21(19-28)23-8-9-25-24(26-23)31-16-13-27-10-1-2-11-27/h3,5,7-9,17,21,29H,1-2,4,6,10-16,18-19H2
• InChIKey: NXNMOUBPTJCYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[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): -2.2268436
• LogD (pH = 7.4): 1.3072923
• Log P: 3.1720984
• 摩尔折射率: 128.7224 cm^3
• 极化性: 49.802544 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