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

• ChemBase编号: 691322
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)N(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(C1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-15-5-4-7-25-17(14-23-8-6-16(13-23)22(2)3)18(21-19(15)25)20(26)24-9-11-27-12-10-24/h4-5,7,16H,6,8-14H2,1-3H3
• InChIKey: LOKHPJLUIQVXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8396828
• LogD (pH = 7.4): -1.4965208
• Log P: 0.5665574
• 摩尔折射率: 107.5578 cm^3
• 极化性: 40.437096 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.48
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4