1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 474930
• 分子式: C21H25N9O
• 平均质量: 419.4829
• 单一同位素质量: 419.21820647
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N9O/c31-20(28-10-12-29(13-11-28)21-22-7-3-8-23-21)16-30-19(24-25-26-30)15-27-9-6-17-4-1-2-5-18(17)14-27/h1-5,7-8H,6,9-16H2
• InChIKey: BFGVCDKEIXXVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-[(1-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.3790718
• LogD (pH = 7.4): 0.7364473
• Log P: 0.7435448
• 摩尔折射率: 130.1856 cm^3
• 极化性: 43.570732 Å^3
• 极化表面积: 96.17 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: 8
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.07
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5