3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}propanamide

• ChemBase编号: 693371
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CCOc1c(CC=C)cccc1)C)C)ncn2
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)C
• InChI: InChI=1S/C22H27N5O2/c1-5-8-18-9-6-7-10-20(18)29-14-13-26(4)21(28)12-11-19-16(2)25-22-23-15-24-27(22)17(19)3/h5-7,9-10,15H,1,8,11-14H2,2-4H3
• InChIKey: HZXSHFGXKABKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}propanamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0088296
• LogD (pH = 7.4): 3.0088308
• Log P: 3.0088308
• 摩尔折射率: 125.7098 cm^3
• 极化性: 42.85215 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.96
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 9