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

• ChemBase编号: 348952
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H23N5O2/c1-14-3-4-16(26-14)12-23-9-5-15(6-10-23)11-21-18(25)17-13-24-8-2-7-20-19(24)22-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,21,25)
• InChIKey: IRCBLPVCKDLRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.152902
• LogD (pH = 7.4): -0.40527052
• Log P: 0.7391496
• 摩尔折射率: 100.815 cm^3
• 极化性: 37.176018 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5