N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-ethylpyrimidin-4-amine

• ChemBase编号: 772878
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: N1(C(CNc2ncnc(c2)CC)c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: CCc1ncnc(c1)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C18H23ClN4/c1-2-16-11-18(22-13-21-16)20-12-17(23-9-3-4-10-23)14-5-7-15(19)8-6-14/h5-8,11,13,17H,2-4,9-10,12H2,1H3,(H,20,21,22)
• InChIKey: SEWMCQCPCLJOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-ethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-ethylpyrimidin-4-amine
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-6-ethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.51571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9786882
• LogD (pH = 7.4): 3.050025
• Log P: 3.761604
• 摩尔折射率: 97.0957 cm^3
• 极化性: 36.57675 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.1
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6