N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 343990
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1)CNC(=O)c1cnc(nc1)NC(C)C)C1CCCCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)22-17-19-8-13(9-20-17)16(25)18-10-15-23-21-11-24(15)14-6-4-3-5-7-14/h8-9,11-12,14H,3-7,10H2,1-2H3,(H,18,25)(H,19,20,22)
• InChIKey: GCKRPEIPCRIQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.516683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7904685
• LogD (pH = 7.4): 0.7906607
• Log P: 0.7906634
• 摩尔折射率: 99.0261 cm^3
• 极化性: 35.683727 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6