(3R,5R)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 728450
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12nc(cn1cccn2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H24N6O3/c25-16(21-11-15-12-24-3-1-2-20-18(24)22-15)13-8-14(10-19-9-13)17(26)23-4-6-27-7-5-23/h1-3,12-14,19H,4-11H2,(H,21,25)/t13-,14-/m1/s1
• InChIKey: OCNGJAKFBLRMNH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1427875
• LogD (pH = 7.4): -3.6655192
• Log P: -2.1065717
• 摩尔折射率: 99.2382 cm^3
• 极化性: 37.744698 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.92
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4