N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 720932
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCCCc1ccccn1
• InChI: InChI=1S/C16H21N5O/c22-16(14-12-21-10-9-17-11-15(21)20-14)19-8-4-2-6-13-5-1-3-7-18-13/h1,3,5,7,12,17H,2,4,6,8-11H2,(H,19,22)
• InChIKey: QODQPYGDASTWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[4-(2-pyridinyl)butyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.319355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8866289
• LogD (pH = 7.4): 0.48951596
• Log P: 0.5571241
• 摩尔折射率: 84.1075 cm^3
• 极化性: 32.212803 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -1.55
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6