2-amino-6-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 437329
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCN(Cc3n(c4nccc(c4)C)ccc3)CC2)cc(nc1N)O
• Canonical SMILES: Cc1ccnc(c1)n1cccc1CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H23N7O/c1-14-4-5-21-16(11-14)26-6-2-3-15(26)13-24-7-9-25(10-8-24)17-12-18(27)23-19(20)22-17/h2-6,11-12H,7-10,13H2,1H3,(H3,20,22,23,27)
• InChIKey: ASFBEZFLNDRQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552564
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6488364
• LogD (pH = 7.4): 3.071635
• Log P: 3.236308
• 摩尔折射率: 117.8956 cm^3
• 极化性: 39.196003 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.95
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4