N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 466616
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(nncc1c1c(C)cccc1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N5/c1-15-7-2-3-9-17(15)18-14-22-24-20(23-18)21-13-16-8-6-12-25-11-5-4-10-19(16)25/h2-3,7,9,14,16,19H,4-6,8,10-13H2,1H3,(H,21,23,24)/t16-,19+/m0/s1
• InChIKey: XUSMKCYTLIQLPG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: 5-(2-methylphenyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.758792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11801298
• LogD (pH = 7.4): 1.3110051
• Log P: 3.2071235
• 摩尔折射率: 104.5133 cm^3
• 极化性: 40.033405 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.91
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4