N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 816346
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(C(=O)Nc2n3c(nc2)CCCC3)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)Nc1cnc2n1CCCC2)N1CCCCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(22-14-12-21-13-6-2-5-11-24(13)14)15-16(20-8-7-19-15)18(26)23-9-3-1-4-10-23/h7-8,12H,1-6,9-11H2,(H,22,25)
• InChIKey: SDAYJHQGPVMUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: 3-(piperidin-1-ylcarbonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.725691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11451007
• LogD (pH = 7.4): 0.5091116
• Log P: 0.5389784
• 摩尔折射率: 96.5893 cm^3
• 极化性: 35.830513 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.03
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3