1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 688854
• 分子式: C18H27N9O
• 平均质量: 385.46668
• 单一同位素质量: 385.23385653
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N9O/c28-17(16-15-27(23-22-16)14-11-24-9-5-19-6-10-24)25-7-2-8-26(13-12-25)18-20-3-1-4-21-18/h1,3-4,15,19H,2,5-14H2
• InChIKey: NWKPEQRBCCTOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.4085104
• LogD (pH = 7.4): -2.0839453
• Log P: -0.25973585
• 摩尔折射率: 118.617 cm^3
• 极化性: 39.864254 Å^3

Provided by Chembridge

• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.27