N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 591375
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H21N5O3/c1-10-4-12(24-20-10)5-11-8-23-9-14(11)19-16(22)13-7-21-3-2-17-6-15(21)18-13/h4,7,11,14,17H,2-3,5-6,8-9H2,1H3,(H,19,22)/t11-,14+/m1/s1
• InChIKey: NXVUPIRWHKXSIA-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.384223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8932787
• LogD (pH = 7.4): -0.84350395
• Log P: -0.7824593
• 摩尔折射率: 86.9061 cm^3
• 极化性: 32.821037 Å^3
• 极化表面积: 94.21 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: -1.2
• LOG S: -1.9
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 4