N-[(3R,4R)-3-hydroxypiperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 735934
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nc2n(c1)cccn2)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C12H15N5O2/c18-10-6-13-4-2-8(10)15-11(19)9-7-17-5-1-3-14-12(17)16-9/h1,3,5,7-8,10,13,18H,2,4,6H2,(H,15,19)/t8-,10-/m1/s1
• InChIKey: HVNNHRFZQTVGCQ-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043756
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.936338
• LogD (pH = 7.4): -3.7668648
• Log P: -1.7790749
• 摩尔折射率: 69.6462 cm^3
• 极化性: 25.933504 Å^3
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.43
• LOG S: -1.2
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 2