1-butyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 518931
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12n(c(c(c(n1)C)CCc1nc(nn1CCCC)C1CCOCC1)C)ncn2
• Canonical SMILES: CCCCn1nc(nc1CCc1c(C)nc2n(c1C)ncn2)C1CCOCC1
• InChI: InChI=1S/C20H29N7O/c1-4-5-10-26-18(24-19(25-26)16-8-11-28-12-9-16)7-6-17-14(2)23-20-21-13-22-27(20)15(17)3/h13,16H,4-12H2,1-3H3
• InChIKey: UKHAWFWBDJPDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 6-{2-[1-butyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8773768
• LogD (pH = 7.4): 2.877831
• Log P: 2.8778367
• 摩尔折射率: 132.4359 cm^3
• 极化性: 40.489872 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.37
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7