2,6-dimethoxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 655854
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)nc(nc(c1)OC)OC
• Canonical SMILES: COCCN(C(=O)c1cc(OC)nc(n1)OC)Cc1cccs1
• InChI: InChI=1S/C15H19N3O4S/c1-20-7-6-18(10-11-5-4-8-23-11)14(19)12-9-13(21-2)17-15(16-12)22-3/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: LIUSFMVEBTWTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-(2-methoxyethyl)-N-(2-thienylmethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2818582
• LogD (pH = 7.4): 2.2818582
• Log P: 2.2818582
• 摩尔折射率: 86.954 cm^3
• 极化性: 32.837864 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.7
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 8