4-(9H-purin-6-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 854520
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c12c(N3CC(C(=O)NCc4ncccc4)NCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1nc[nH]2)NCc1ccccn1
• InChI: InChI=1S/C16H18N8O/c25-16(19-7-11-3-1-2-4-17-11)12-8-24(6-5-18-12)15-13-14(21-9-20-13)22-10-23-15/h1-4,9-10,12,18H,5-8H2,(H,19,25)(H,20,21,22,23)
• InChIKey: KTRRMYGKRSSRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9H-purin-6-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(9H-purin-6-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(9H-purin-6-yl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.101537
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2207055
• LogD (pH = 7.4): -0.8476393
• Log P: -0.43502563
• 摩尔折射率: 91.5652 cm^3
• 极化性: 35.106792 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.73
• LOG S: -1.05
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4