4-(1-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)hepta-1,6-dien-4-ol

• ChemBase编号: 457707
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1cc(OC)c(c(c1)OC)OC)C)(CC=C)O
• InChI: InChI=1S/C21H28N4O4/c1-7-9-21(26,10-8-2)14(3)23-20-24-16(13-22-25-20)15-11-17(27-4)19(29-6)18(12-15)28-5/h7-8,11-14,26H,1-2,9-10H2,3-6H3,(H,23,24,25)
• InChIKey: YTMDVQIZDJPKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-(1-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)hepta-1,6-dien-4-ol
• 别名: 4-(1-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 12.188758
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.5313241
• LogD (pH = 7.4): 2.5314145
• Log P: 2.5314224
• 摩尔折射率: 114.9855 cm^3
• 极化性: 44.01423 Å^3
• 极化表面积: 98.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.32
• 极化表面积: 98.62 Å^2
• 可自由旋转的化学键: 8