5-(2-methylphenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 645229
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: N1(c2ncccn2)CC(CNc2nc(c3c(C)cccc3)cnn2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N7/c1-15-6-2-3-8-17(15)18-13-24-26-19(25-18)23-12-16-7-4-11-27(14-16)20-21-9-5-10-22-20/h2-3,5-6,8-10,13,16H,4,7,11-12,14H2,1H3,(H,23,25,26)
• InChIKey: FSWWLEWXDRIWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-methylphenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2-methylphenyl)-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.766866
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9410157
• LogD (pH = 7.4): 2.943356
• Log P: 2.9433863
• 摩尔折射率: 109.8099 cm^3
• 极化性: 40.784042 Å^3
• 极化表面积: 79.72 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: 1
• Log P: 3.21
• LOG S: -5.74
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 5