N-(furan-2-ylmethyl)-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 530633
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: N(C(=O)c1cnc(nc1)c1cnccc1)(Cc1sccc1)Cc1occc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C20H16N4O2S/c25-20(16-11-22-19(23-12-16)15-4-1-7-21-10-15)24(13-17-5-2-8-26-17)14-18-6-3-9-27-18/h1-12H,13-14H2
• InChIKey: YYQXSPLASFMKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-furylmethyl)-2-pyridin-3-yl-N-(2-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.823204
• LogD (pH = 7.4): 2.8314111
• Log P: 2.831517
• 摩尔折射率: 113.3543 cm^3
• 极化性: 39.149826 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6