N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 439637
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCN(c3ncccn3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H21N9O/c1-14-22-23-24-27(14)16-6-2-5-15(13-16)21-18(28)26-10-4-9-25(11-12-26)17-19-7-3-8-20-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,28)
• InChIKey: ZBCMGHLFUJLUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.145535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0365438
• LogD (pH = 7.4): 1.0386988
• Log P: 1.038727
• 摩尔折射率: 108.791 cm^3
• 极化性: 39.048912 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 3