4-amino-2-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile

• ChemBase编号: 473653
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1c(N2CCN(Cc3n(c4ncccc4)ccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H20N8/c20-12-15-13-23-19(24-18(15)21)26-10-8-25(9-11-26)14-16-4-3-7-27(16)17-5-1-2-6-22-17/h1-7,13H,8-11,14H2,(H2,21,23,24)
• InChIKey: BIEUGGNOSZGCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.822962
• LogD (pH = 7.4): 2.1560411
• Log P: 2.2880907
• 摩尔折射率: 116.2816 cm^3
• 极化性: 38.6594 Å^3
• 极化表面积: 99.89 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: 1
• Log P: 0.86
• LOG S: -1.82
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4