N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 515760
• 分子式: C16H18N8O3
• 平均质量: 370.36592
• 单一同位素质量: 370.15018648
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H18N8O3/c25-14(19-6-12-22-16(27-23-12)10-3-1-2-4-10)11-5-18-13(21-15(11)26)7-24-9-17-8-20-24/h5,8-10H,1-4,6-7H2,(H,19,25)(H,18,21,26)
• InChIKey: RQTYUQSTLYEUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.760379
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6210432
• LogD (pH = 7.4): 1.6210726
• Log P: 1.621259
• 摩尔折射率: 106.9739 cm^3
• 极化性: 34.422226 Å^3
• 极化表面积: 144.74 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: 9
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.93
• 极化表面积: 144.74 Å^2
• 可自由旋转的化学键: 6