2-methyl-6-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol

• ChemBase编号: 442460
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(n2c(n1)cccc2)CNC(CCCC(O)(C)C)C)C(=O)N1CCCC1
• Canonical SMILES: CC(NCc1c(nc2n1cccc2)C(=O)N1CCCC1)CCCC(O)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(9-8-11-21(2,3)27)22-15-17-19(20(26)24-12-6-7-13-24)23-18-10-4-5-14-25(17)18/h4-5,10,14,16,22,27H,6-9,11-13,15H2,1-3H3
• InChIKey: BMWTYGUOEMYXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• IUPAC传统名: 2-methyl-6-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• 别名: 2-methyl-6-({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2641256
• LogD (pH = 7.4): 0.20992386
• Log P: 1.7730554
• 摩尔折射率: 108.9818 cm^3
• 极化性: 41.480694 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -3.92
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8