N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 696107
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(c(nnc1)CCNC(=O)c1cnc(nc1)c1ccncc1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H19N7O2/c1-26-9-8-24-12-22-23-15(24)4-7-19-17(25)14-10-20-16(21-11-14)13-2-5-18-6-3-13/h2-3,5-6,10-12H,4,7-9H2,1H3,(H,19,25)
• InChIKey: OURUWZVLBVKZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.137909
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8924969
• LogD (pH = 7.4): -0.8904141
• Log P: -0.89038676
• 摩尔折射率: 107.7018 cm^3
• 极化性: 36.138397 Å^3
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.4
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 8