methyl[(5-methyl-1H-indol-3-yl)methyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 380559
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1c2c([nH]c1)ccc(c2)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)Cc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C25H29N5O2/c1-17-6-7-21-20(13-17)19(14-26-21)15-28(3)16-22-23(25(31)29-9-11-32-12-10-29)27-24-18(2)5-4-8-30(22)24/h4-8,13-14,26H,9-12,15-16H2,1-3H3
• InChIKey: SYXCIYSKNHXWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-indol-3-yl)methyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-indol-3-yl)methyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1H-indol-3-yl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.23475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5014441
• LogD (pH = 7.4): 2.26195
• Log P: 2.9363675
• 摩尔折射率: 127.7124 cm^3
• 极化性: 48.83153 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5