N-[3-(2-chlorophenoxy)propyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 403250
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCCOc1ccccc1Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-3-19-17-20-11-13(12-21-17)16(23)22(2)9-6-10-24-15-8-5-4-7-14(15)18/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: LQOLLCSNAZYBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-chlorophenoxy)propyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-chlorophenoxy)propyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[3-(2-chlorophenoxy)propyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.325031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1640663
• LogD (pH = 7.4): 2.1641529
• Log P: 2.164154
• 摩尔折射率: 96.7049 cm^3
• 极化性: 35.75101 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8