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

• ChemBase编号: 818204
• 分子式: C23H33N7O
• 平均质量: 423.55442
• 单一同位素质量: 423.27465871
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2n(ccn2)C)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)Cc1nccn1C)cccc2)C
• InChI: InChI=1S/C23H33N7O/c1-4-5-10-27(3)23(31)22-19(30-11-7-6-8-20(30)25-22)17-28-13-15-29(16-14-28)18-21-24-9-12-26(21)2/h6-9,11-12H,4-5,10,13-18H2,1-3H3
• InChIKey: FVMFPPVOHXPRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}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): -0.33279023
• LogD (pH = 7.4): 1.259398
• Log P: 1.3786542
• 摩尔折射率: 124.5712 cm^3
• 极化性: 46.87311 Å^3
• 极化表面积: 61.91 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.2
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 6