3-[(dimethylamino)methyl]-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-ol

• ChemBase编号: 395997
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cn2c(n1)CNCC2)C
• InChI: InChI=1S/C15H25N5O2/c1-18(2)10-15(22)4-3-6-20(11-15)14(21)12-9-19-7-5-16-8-13(19)17-12/h9,16,22H,3-8,10-11H2,1-2H3
• InChIKey: VUVOFPVJQKBOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.366433
• LogD (pH = 7.4): -2.7207544
• Log P: -1.0598392
• 摩尔折射率: 84.4275 cm^3
• 极化性: 32.39886 Å^3
• 极化表面积: 73.63 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: 2
• Log P: -2.31
• LOG S: -0.78
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 3