4-(2-amino-6-methylpyrimidin-4-yl)-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 688311
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1c(N2CCN(C(=O)Nc3cnc(C#N)cc3)CC2)cc(nc1N)C
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H18N8O/c1-11-8-14(22-15(18)20-11)23-4-6-24(7-5-23)16(25)21-13-3-2-12(9-17)19-10-13/h2-3,8,10H,4-7H2,1H3,(H,21,25)(H2,18,20,22)
• InChIKey: RCAWYQVTTVLVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008441
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.09856
• LogD (pH = 7.4): 0.048876274
• Log P: 0.7394541
• 摩尔折射率: 95.3481 cm^3
• 极化性: 33.97707 Å^3
• 极化表面积: 124.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.46
• 极化表面积: 124.06 Å^2
• 可自由旋转的化学键: 2