[(2S)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 537342
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](CO)CCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H35N5O2/c30-18-20-9-6-11-28(20)17-21-23(25-22-10-4-5-12-29(21)22)24(31)27-15-13-26(14-16-27)19-7-2-1-3-8-19/h4-5,10,12,19-20,30H,1-3,6-9,11,13-18H2/t20-/m0/s1
• InChIKey: SOLWKRUWCZXZBN-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.111937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.934405
• LogD (pH = 7.4): 0.5410614
• Log P: 1.7266427
• 摩尔折射率: 123.4242 cm^3
• 极化性: 47.076183 Å^3

Provided by Chembridge

• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.5