benzyl N-[1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate

• ChemBase编号: 425879
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2cc(ncn2)CC)CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-15-10-17(20-13-19-15)22-9-8-16(11-22)21-18(23)24-12-14-6-4-3-5-7-14/h3-7,10,13,16H,2,8-9,11-12H2,1H3,(H,21,23)
• InChIKey: ABSJSJLKKRVMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
• IUPAC传统名: benzyl N-[1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
• 别名: benzyl [1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 14.191891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4416203
• LogD (pH = 7.4): 2.8877056
• Log P: 2.8979719
• 摩尔折射率: 92.8792 cm^3
• 极化性: 35.093914 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.55
• LOG S: -3.76
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6