N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 352926
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)CC)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cc(Cl)ccc1OC)CC
• InChI: InChI=1S/C17H21ClN4O2/c1-4-19-17-20-9-13(10-21-17)16(23)22(5-2)11-12-8-14(18)6-7-15(12)24-3/h6-10H,4-5,11H2,1-3H3,(H,19,20,21)
• InChIKey: DUVFNUVTGZTOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.3836675
• LogD (pH = 7.4): 2.3837533
• Log P: 2.3837545
• 摩尔折射率: 97.1117 cm^3
• 极化性: 35.721146 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.318312
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.4
• LOG S: -4.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1