benzyl N-[1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]carbamate

• ChemBase编号: 562355
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1cnc(nc1C)C)OCc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-13-17(10-20-14(2)21-13)18(24)23-9-8-16(11-23)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,25)
• InChIKey: FVLAFZPMEKCJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]carbamate
• IUPAC传统名: benzyl N-[1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]carbamate
• 别名: benzyl {1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 14.004628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3757865
• LogD (pH = 7.4): 1.3760371
• Log P: 1.3760405
• 摩尔折射率: 97.0064 cm^3
• 极化性: 36.743793 Å^3
• 极化表面积: 84.42 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: 1.48
• LOG S: -3.05
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5