2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 636738
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: [nH]1c(nnc1CNc1nc(nc(c1)C1CNCCC1)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2nnc([nH]2)c2ccccc2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H23N7/c1-13-22-16(15-8-5-9-20-11-15)10-17(23-13)21-12-18-24-19(26-25-18)14-6-3-2-4-7-14/h2-4,6-7,10,15,20H,5,8-9,11-12H2,1H3,(H,21,22,23)(H,24,25,26)
• InChIKey: APYBJECAYLHNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.084988
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6397609
• LogD (pH = 7.4): -0.4693674
• Log P: 0.8532198
• 摩尔折射率: 114.9353 cm^3
• 极化性: 39.004337 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 1.71
• LOG S: -2.2
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5