4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 391197
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: n1c(N2CCN(Cc3nc(sc3)c3ccccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N7S/c20-10-15-11-22-19(24-17(15)21)26-8-6-25(7-9-26)12-16-13-27-18(23-16)14-4-2-1-3-5-14/h1-5,11,13H,6-9,12H2,(H2,21,22,24)
• InChIKey: LSNXSRVKOLVNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-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): 2.1118941
• LogD (pH = 7.4): 2.7744167
• Log P: 2.7948208
• 摩尔折射率: 118.2829 cm^3
• 极化性: 40.297974 Å^3
• 极化表面积: 94.96 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: 1.57
• LOG S: -2.55
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 4