N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 658832
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2cn3c(n2)nccc3)cc(c1)F
• InChI: InChI=1S/C19H19F2N5O/c20-14-8-13(9-15(21)10-14)11-25-6-2-16(3-7-25)23-18(27)17-12-26-5-1-4-22-19(26)24-17/h1,4-5,8-10,12,16H,2-3,6-7,11H2,(H,23,27)
• InChIKey: BRUUSBMCDGCQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29766622
• LogD (pH = 7.4): 1.1290076
• Log P: 1.3041447
• 摩尔折射率: 98.8892 cm^3
• 极化性: 36.08958 Å^3
• 极化表面积: 62.53 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: 1.15
• LOG S: -2.89
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4