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

• ChemBase编号: 581480
• 分子式: C22H29ClN4OS
• 平均质量: 433.00986
• 单一同位素质量: 432.17506025
• SMILES: n1c(nccc1C1CN(Cc2c(ccc(c2)Cl)O)CCC1)SCCN1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)O
• InChI: InChI=1S/C22H29ClN4OS/c23-19-5-6-21(28)18(14-19)16-27-11-3-4-17(15-27)20-7-8-24-22(25-20)29-13-12-26-9-1-2-10-26/h5-8,14,17,28H,1-4,9-13,15-16H2
• InChIKey: FOQZCAOWRNALAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.57659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1124125
• LogD (pH = 7.4): 2.2952564
• Log P: 3.2686627
• 摩尔折射率: 122.7526 cm^3
• 极化性: 47.282375 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.83
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7