N-butyl-N-methyl-3-({methyl[3-(morpholin-4-yl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 573094
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN(CCCN1CCOCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(CCCN1CCOCC1)C)cccc2)C
• InChI: InChI=1S/C22H35N5O2/c1-4-5-11-25(3)22(28)21-19(27-13-7-6-9-20(27)23-21)18-24(2)10-8-12-26-14-16-29-17-15-26/h6-7,9,13H,4-5,8,10-12,14-18H2,1-3H3
• InChIKey: DXGJUTVGULPHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[3-(morpholin-4-yl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({methyl[3-(morpholin-4-yl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[3-(4-morpholinyl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7355335
• LogD (pH = 7.4): 0.48506382
• Log P: 1.4887929
• 摩尔折射率: 118.689 cm^3
• 极化性: 44.921867 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -0.35
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8