3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 584027
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cccnc1N
• InChI: InChI=1S/C13H18N6/c1-9-16-13(18-17-9)11-5-3-7-19(11)8-10-4-2-6-15-12(10)14/h2,4,6,11H,3,5,7-8H2,1H3,(H2,14,15)(H,16,17,18)
• InChIKey: XXNZHFMYQSYDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 8.362264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.093893416
• LogD (pH = 7.4): 1.0539559
• Log P: 1.1354572
• 摩尔折射率: 76.1695 cm^3
• 极化性: 27.85481 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.01
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3