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

• ChemBase编号: 496403
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(CN1CCCC1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)CC(CN1CCCC1)C
• InChI: InChI=1S/C23H35N5O2/c1-18(16-26-8-4-5-9-26)15-25(3)17-20-21(23(29)27-11-13-30-14-12-27)24-22-19(2)7-6-10-28(20)22/h6-7,10,18H,4-5,8-9,11-17H2,1-3H3
• InChIKey: SWCCNFCRVRDNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-methyl-3-(pyrrolidin-1-yl)propyl]amine
• IUPAC传统名: methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-methyl-3-(pyrrolidin-1-yl)propyl]amine
• 别名: N,2-dimethyl-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-(1-pyrrolidinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2457685
• LogD (pH = 7.4): -1.3258446
• Log P: 1.5634363
• 摩尔折射率: 121.814 cm^3
• 极化性: 45.95783 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 2.2
• LOG S: -0.98
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7