3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridin-2-amine

• ChemBase编号: 518685
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cccnc1N
• InChI: InChI=1S/C14H19N5/c1-19(8-10-4-3-7-16-14(10)15)9-13-11-5-2-6-12(11)17-18-13/h3-4,7H,2,5-6,8-9H2,1H3,(H2,15,16)(H,17,18)
• InChIKey: UWKQMVSUSYZEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridin-2-amine
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridin-2-amine
• 别名: 3-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31417826
• LogD (pH = 7.4): 1.298509
• Log P: 1.34441
• 摩尔折射率: 78.1482 cm^3
• 极化性: 28.65414 Å^3
• 极化表面积: 70.83 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.32
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4