2-methyl-4-(4-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 614158
• 分子式: C27H36N4OS
• 平均质量: 464.66594
• 单一同位素质量: 464.26098279
• SMILES: n1c(nccc1C1CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1)SCCN1CCCC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)(O)C
• InChI: InChI=1S/C27H36N4OS/c1-27(2,32)13-11-22-7-9-23(10-8-22)20-31-17-5-6-24(21-31)25-12-14-28-26(29-25)33-19-18-30-15-3-4-16-30/h7-10,12,14,24,32H,3-6,15-21H2,1-2H3
• InChIKey: FIMDJFPAEZJMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.053292
• LogD (pH = 7.4): 2.4816449
• Log P: 4.4235177
• 摩尔折射率: 137.4717 cm^3
• 极化性: 53.558342 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.45
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 9