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

• ChemBase编号: 393271
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1c(nncc1c1c(C)cccc1)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C21H29N5/c1-17-9-3-4-10-18(17)19-15-23-25-20(24-19)22-16-21(11-5-6-12-21)26-13-7-2-8-14-26/h3-4,9-10,15H,2,5-8,11-14,16H2,1H3,(H,22,24,25)
• InChIKey: SQAPUVIDCZIAKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53044873
• LogD (pH = 7.4): 1.8157963
• Log P: 3.915508
• 摩尔折射率: 108.9947 cm^3
• 极化性: 41.87941 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.79
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5