N1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pentane-1,5-diamine

• ChemBase编号: 718751
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCCCCCN
• Canonical SMILES: NCCCCCNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-15-19(16(2)26(25-15)17-9-5-3-6-10-17)18-11-14-23-20(24-18)22-13-8-4-7-12-21/h3,5-6,9-11,14H,4,7-8,12-13,21H2,1-2H3,(H,22,23,24)
• InChIKey: LMTZMXKLJLQPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pentane-1,5-diamine
• IUPAC传统名: N1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]pentane-1,5-diamine
• 别名: N-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pentane-1,5-diamine

理论计算性质

JChem

• Acid pKa: 15.729834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1507254
• LogD (pH = 7.4): 0.27180076
• Log P: 2.8760326
• 摩尔折射率: 107.79 cm^3
• 极化性: 42.031227 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.33
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8