4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 758881
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H22N8O/c1-10-8-12(22-16(17)21-10)23-4-6-24(7-5-23)15(25)14-13-11(2-3-18-14)19-9-20-13/h8-9,14,18H,2-7H2,1H3,(H,19,20)(H2,17,21,22)
• InChIKey: SYGYDCBHSZCKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-methyl-6-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.88877
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8554358
• LogD (pH = 7.4): -1.545464
• Log P: -0.7490706
• 摩尔折射率: 95.3961 cm^3
• 极化性: 34.96152 Å^3
• 极化表面积: 116.06 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: 3
• Log P: -1.65
• LOG S: -1.6
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 2