2-{4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 317006
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc2n(c1CNCC1CCN(CC1)CCO)cccc2)C(=O)N1CCCC1
• Canonical SMILES: OCCN1CCC(CC1)CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N5O2/c27-14-13-24-11-6-17(7-12-24)15-22-16-18-20(21(28)25-8-3-4-9-25)23-19-5-1-2-10-26(18)19/h1-2,5,10,17,22,27H,3-4,6-9,11-16H2
• InChIKey: UUASYMWVKHOIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-{4-[({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.2250066
• LogD (pH = 7.4): -3.3185186
• Log P: 0.12484446
• 摩尔折射率: 111.6641 cm^3
• 极化性: 42.281635 Å^3
• 极化表面积: 73.11 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.32
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 7