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

• ChemBase编号: 489889
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)N(CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCN(C1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C22H33N5O2/c1-4-25(5-2)18-8-10-24(15-18)16-19-20(22(28)26-11-13-29-14-12-26)23-21-17(3)7-6-9-27(19)21/h6-7,9,18H,4-5,8,10-16H2,1-3H3
• InChIKey: WVQUGIGDHTXFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2247667
• LogD (pH = 7.4): -1.2855396
• Log P: 1.2801733
• 摩尔折射率: 117.055 cm^3
• 极化性: 44.117077 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.39
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3