5-{1-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 388613
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2CC2)CCC1)c1cnc(nc1)c1occc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cnc(nc1)c1ccco1)C1CC1
• InChI: InChI=1S/C20H22N6O2/c27-20(15-5-6-15)25-7-1-3-14(11-25)12-26-13-17(23-24-26)16-9-21-19(22-10-16)18-4-2-8-28-18/h2,4,8-10,13-15H,1,3,5-7,11-12H2
• InChIKey: MMZWEEHBSKCTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}-2-(furan-2-yl)pyrimidine
• 别名: 5-(1-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)-2-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8731316
• LogD (pH = 7.4): 1.873133
• Log P: 1.873133
• 摩尔折射率: 124.3896 cm^3
• 极化性: 40.75754 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5