N-(2-methoxyethyl)-2-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 581067
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1nccs1
• InChI: InChI=1S/C17H17N5O2S/c1-24-8-7-22(12-15-19-6-9-25-15)17(23)14-10-20-16(21-11-14)13-2-4-18-5-3-13/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: KFFQBWRXSLCQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-2-(4-pyridinyl)-N-(1,3-thiazol-2-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7683392
• LogD (pH = 7.4): 0.77045107
• Log P: 0.77047807
• 摩尔折射率: 105.0398 cm^3
• 极化性: 36.214252 Å^3
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 7