N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 503571
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H22N8O2/c27-17(12-26-16(22-23-24-26)11-25-9-3-4-10-25)19-8-7-15-20-14-6-2-1-5-13(14)18(28)21-15/h1-2,5-6H,3-4,7-12H2,(H,19,27)(H,20,21,28)
• InChIKey: CASWMRRDDLUNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.896391
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5198264
• LogD (pH = 7.4): -0.6575736
• Log P: -0.62042856
• 摩尔折射率: 117.279 cm^3
• 极化性: 38.29058 Å^3
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.01
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 7