N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 701352
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H19FN4O2/c20-15-4-1-3-14(11-15)19(5-9-26-10-6-19)13-22-17(25)16-12-24-8-2-7-21-18(24)23-16/h1-4,7-8,11-12H,5-6,9-10,13H2,(H,22,25)
• InChIKey: YSCKACJSLMVZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3437432
• LogD (pH = 7.4): 1.343755
• Log P: 1.3437552
• 摩尔折射率: 96.3957 cm^3
• 极化性: 35.558132 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4