N-methyl-N-[1-(pyridin-3-yl)pentyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 826001
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cn2c(n1)CNCC2)C)c1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-3-4-7-16(14-6-5-8-19-11-14)22(2)18(24)15-13-23-10-9-20-12-17(23)21-15/h5-6,8,11,13,16,20H,3-4,7,9-10,12H2,1-2H3
• InChIKey: ADRKERVJFPUING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)pentyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)pentyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-methyl-N-[1-(3-pyridinyl)pentyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37929064
• LogD (pH = 7.4): 1.49552
• Log P: 1.5573204
• 摩尔折射率: 93.6158 cm^3
• 极化性: 35.96383 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.39
• LOG S: -0.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6