N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 849561
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2S/c25-20(17-10-22-19(23-11-17)16-3-6-21-7-4-16)24(12-15-5-9-27-14-15)13-18-2-1-8-26-18/h3-7,9-11,14,18H,1-2,8,12-13H2
• InChIKey: FJXXGWXUGRYRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1912591
• LogD (pH = 7.4): 2.1931767
• Log P: 2.1932013
• 摩尔折射率: 114.8214 cm^3
• 极化性: 40.01888 Å^3
• 极化表面积: 68.21 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: 0.79
• LOG S: -2.65
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6