2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 628270
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CC1OCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)OC)CC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20-22-11-16(12-23-20)19(25)24(14-18-5-4-10-27-18)13-15-6-8-17(26-2)9-7-15/h6-9,11-12,18H,3-5,10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: GVVRYRFEEJHMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(4-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.316163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8414041
• LogD (pH = 7.4): 1.8414898
• Log P: 1.8414909
• 摩尔折射率: 105.813 cm^3
• 极化性: 39.333286 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8