N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 552665
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCC1(N(C)C)CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C21H31N5O3/c1-26(2)21(9-7-6-8-10-21)14-22-20-24-16(13-23-25-20)15-11-17(27-3)19(29-5)18(12-15)28-4/h11-13H,6-10,14H2,1-5H3,(H,22,24,25)
• InChIKey: HTSFOQKGTZGIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.321429
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.87686414
• LogD (pH = 7.4): 0.3587779
• Log P: 2.5232754
• 摩尔折射率: 115.8021 cm^3
• 极化性: 44.6754 Å^3
• 极化表面积: 81.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.58
• 极化表面积: 81.63 Å^2
• 可自由旋转的化学键: 4