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

• ChemBase编号: 840038
• 分子式: C17H25N9O2
• 平均质量: 387.4395
• 单一同位素质量: 387.21312109
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H25N9O2/c27-16(14-26-15(20-21-22-26)13-23-9-11-28-12-10-23)24-5-2-6-25(8-7-24)17-18-3-1-4-19-17/h1,3-4H,2,5-14H2
• InChIKey: HIOQAHFGXWKNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetyl}-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• Log P: -1.1793575
• 摩尔折射率: 116.2033 cm^3
• 极化性: 38.505283 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -1.196489
• LogD (pH = 7.4): -1.1795765

Provided by Chembridge

• Log P: -0.08
• LOG S: -3.27
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0