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

• ChemBase编号: 476952
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1c(nc(nc1)C1CC1)O)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C15H20N6O3/c1-9(13-20-17-8-21(13)5-6-24-2)18-14(22)11-7-16-12(10-3-4-10)19-15(11)23/h7-10H,3-6H2,1-2H3,(H,18,22)(H,16,19,23)
• InChIKey: HMTCYMIDGNQBME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.888555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5457668
• LogD (pH = 7.4): 0.54573965
• Log P: 0.5458779
• 摩尔折射率: 88.5601 cm^3
• 极化性: 32.17566 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.47
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7