N-cyclopropyl-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 556864
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cn2c(n1)cccc2C)NC1CC1
• InChI: InChI=1S/C17H21N5O2/c1-11-3-2-4-15-20-13(10-22(11)15)17(24)21-8-7-18-9-14(21)16(23)19-12-5-6-12/h2-4,10,12,14,18H,5-9H2,1H3,(H,19,23)
• InChIKey: PKFPUPGGPYVWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.053234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.897482
• LogD (pH = 7.4): -0.48712853
• Log P: -0.32073727
• 摩尔折射率: 90.1013 cm^3
• 极化性: 33.929783 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.19
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 3