N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 337414
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C19H23FN4O2/c20-15-3-1-2-14(10-15)19(4-8-26-9-5-19)13-22-18(25)16-12-24-7-6-21-11-17(24)23-16/h1-3,10,12,21H,4-9,11,13H2,(H,22,25)
• InChIKey: XUQZBSBDXHKQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.307052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.036194656
• LogD (pH = 7.4): 1.0138174
• Log P: 1.0749025
• 摩尔折射率: 96.1216 cm^3
• 极化性: 36.526173 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4