2-methyl-6-(piperidin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 491025
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(ncnc1)c1c(CNc2nc(nc(c2)C2CCNCC2)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cncn2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C19H23N7/c1-14-24-17(15-6-8-20-9-7-15)10-19(25-14)22-11-16-4-2-3-5-18(16)26-13-21-12-23-26/h2-5,10,12-13,15,20H,6-9,11H2,1H3,(H,22,24,25)
• InChIKey: JAUHPUQFRHKFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.195812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5457144
• LogD (pH = 7.4): -0.5796139
• Log P: 1.9189278
• 摩尔折射率: 105.0255 cm^3
• 极化性: 38.99309 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 1.64
• LOG S: -2.14
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5