4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 553345
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c(nn(c1)C)C)c1nc(NC(c2ccc(n3ncnc3)cc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC(c1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C19H20N8/c1-13(15-4-6-16(7-5-15)27-12-20-11-22-27)23-19-21-9-8-18(24-19)17-10-26(3)25-14(17)2/h4-13H,1-3H3,(H,21,23,24)
• InChIKey: LBNGBJWNJSCJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.139932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3317008
• LogD (pH = 7.4): 2.333924
• Log P: 2.3339524
• 摩尔折射率: 117.6884 cm^3
• 极化性: 40.439034 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5