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

• ChemBase编号: 662321
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN(CC1N(C)CCCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(CC1CCCCN1C)C)cccc2)C
• InChI: InChI=1S/C22H35N5O/c1-5-6-13-26(4)22(28)21-19(27-15-10-8-12-20(27)23-21)17-24(2)16-18-11-7-9-14-25(18)3/h8,10,12,15,18H,5-7,9,11,13-14,16-17H2,1-4H3
• InChIKey: QOKZDOIUPDKVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[(1-methyl-2-piperidinyl)methyl]amino}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): -0.80981874
• LogD (pH = 7.4): 0.7372769
• Log P: 2.5574667
• 摩尔折射率: 116.5613 cm^3
• 极化性: 44.2333 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.39
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6