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

• ChemBase编号: 373431
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n2c(nc1C)CN(CC1(O)CNCCC1)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)CC1(O)CCCNC1)C
• InChI: InChI=1S/C16H27N5O2/c1-12-14(15(22)19(2)3)21-8-7-20(9-13(21)18-12)11-16(23)5-4-6-17-10-16/h17,23H,4-11H2,1-3H3
• InChIKey: NGQWVKBRTQDWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.653457
• LogD (pH = 7.4): -3.7560205
• Log P: -1.3943183
• 摩尔折射率: 89.2685 cm^3
• 极化性: 34.15832 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: -1.13
• LOG S: -1.89
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 3