1-(2-aminoethyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 624709
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H22N8O/c16-4-8-23-11-13(20-21-23)14(24)19-9-12-3-1-7-22(10-12)15-17-5-2-6-18-15/h2,5-6,11-12H,1,3-4,7-10,16H2,(H,19,24)
• InChIKey: QHOGDZXPZNYSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729597
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1434247
• LogD (pH = 7.4): -2.313114
• Log P: -0.14122762
• 摩尔折射率: 102.1504 cm^3
• 极化性: 33.553276 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.29
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6