N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 439092
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N(C(=O)c1cnc(nc1)NCC)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C19H24N4O2/c1-3-20-19-21-11-15(12-22-19)18(24)23(16-9-10-16)13-14-7-5-6-8-17(14)25-4-2/h5-8,11-12,16H,3-4,9-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: QDSZEDPSBZODBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2451878
• LogD (pH = 7.4): 2.2452734
• Log P: 2.2452743
• 摩尔折射率: 99.5181 cm^3
• 极化性: 36.788136 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: 2.9
• LOG S: -4.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8