2-(furan-2-yl)-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 696761
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H26N6O/c1-2-6-19-24-25-21(27(19)9-3-1)17-7-10-26(11-8-17)15-16-13-22-20(23-14-16)18-5-4-12-28-18/h4-5,12-14,17H,1-3,6-11,15H2
• InChIKey: MSMSTPRERLHTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine
• 别名: 3-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42752838
• LogD (pH = 7.4): 1.3469247
• Log P: 2.0392
• 摩尔折射率: 119.9096 cm^3
• 极化性: 41.309746 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.28
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4