N-butyl-N-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 367201
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)C/C=C/c1ccccc1)cccc2)C
• InChI: InChI=1S/C27H35N5O/c1-3-4-15-29(2)27(33)26-24(32-17-9-8-14-25(32)28-26)22-31-20-18-30(19-21-31)16-10-13-23-11-6-5-7-12-23/h5-14,17H,3-4,15-16,18-22H2,1-2H3/b13-10+
• InChIKey: XPIXSFQACFOKPN-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7946873
• LogD (pH = 7.4): 3.4425647
• Log P: 3.8101974
• 摩尔折射率: 137.7113 cm^3
• 极化性: 51.839607 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.96
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7