(2S)-4-methyl-2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)pentanamide

• ChemBase编号: 728814
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN[C@H](C(=O)N)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-14(2)12-16(19(22)27)23-13-17-18(21(28)25-9-5-4-6-10-25)24-20-15(3)8-7-11-26(17)20/h7-8,11,14,16,23H,4-6,9-10,12-13H2,1-3H3,(H2,22,27)/t16-/m0/s1
• InChIKey: PRERHGUJRLSXSZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)pentanamide
• IUPAC传统名: (2S)-4-methyl-2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)pentanamide
• 别名: N~2~-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 15.815421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23726617
• LogD (pH = 7.4): 1.4041579
• Log P: 1.7794447
• 摩尔折射率: 110.8192 cm^3
• 极化性: 41.997803 Å^3
• 极化表面积: 92.73 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: 2
• Log P: 1.68
• LOG S: -2.54
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 6