N-(furan-2-ylmethyl)-1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 734727
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(ncnn1C)c1nc(N2CCC(C(=O)NCc3occc3)CC2)ncc1
• Canonical SMILES: O=C(C1CCN(CC1)c1nccc(n1)c1ncnn1C)NCc1ccco1
• InChI: InChI=1S/C18H21N7O2/c1-24-16(21-12-22-24)15-4-7-19-18(23-15)25-8-5-13(6-9-25)17(26)20-11-14-3-2-10-27-14/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,20,26)
• InChIKey: UQBQOPSPYGELKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.324367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2626858
• LogD (pH = 7.4): 1.2630847
• Log P: 1.2630901
• 摩尔折射率: 122.0083 cm^3
• 极化性: 37.515057 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5