N-{[1-(morpholin-4-yl)cycloheptyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 452116
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c25-17(16-14-23-9-5-8-20-18(23)22-16)21-15-19(6-3-1-2-4-7-19)24-10-12-26-13-11-24/h5,8-9,14H,1-4,6-7,10-13,15H2,(H,21,25)
• InChIKey: WKESFDOMWKTEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[(1-morpholin-4-ylcycloheptyl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62341
• LogD (pH = 7.4): 0.9526261
• Log P: 1.2352135
• 摩尔折射率: 100.9911 cm^3
• 极化性: 38.12348 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4