N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 645624
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: C(=O)(c1cnc(nc1)NCC)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O/c1-2-21-19-23-11-15(12-24-19)18(26)22-13-17(25-9-3-4-10-25)14-5-7-16(20)8-6-14/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: OCEQVARSBROSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62068486
• LogD (pH = 7.4): 2.179163
• Log P: 2.4451509
• 摩尔折射率: 106.2335 cm^3
• 极化性: 39.50771 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7