N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 703706
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C22H26FN5O/c1-26(21(29)20-16-28-10-3-9-24-22(28)25-20)15-18-7-12-27(13-8-18)11-6-17-4-2-5-19(23)14-17/h2-5,9-10,14,16,18H,6-8,11-13,15H2,1H3
• InChIKey: DQXZHUOSYIOZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7948127
• LogD (pH = 7.4): 0.9435488
• Log P: 2.1343808
• 摩尔折射率: 113.1425 cm^3
• 极化性: 41.80153 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.71
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6