2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 449469
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1c(N2CCN(c3c(C(=O)N)cccn3)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H22N8O/c18-15(26)12-2-1-5-20-16(12)25-8-6-24(7-9-25)14-10-13(21-11-3-4-11)22-17(19)23-14/h1-2,5,10-11H,3-4,6-9H2,(H2,18,26)(H3,19,21,22,23)
• InChIKey: CYWFPLFKZZFMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742683
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.4098773
• LogD (pH = 7.4): 0.9625845
• Log P: 1.1005623
• 摩尔折射率: 103.6129 cm^3
• 极化性: 36.102028 Å^3
• 极化表面积: 126.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 126.29 Å^2
• 可自由旋转的化学键: 5