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

• ChemBase编号: 557219
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1cc(OC)ccc1)CC=C)C)ncn2
• Canonical SMILES: C=CCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H25N5O2/c1-5-11-25(13-17-7-6-8-18(12-17)28-4)20(27)10-9-19-15(2)24-21-22-14-23-26(21)16(19)3/h5-8,12,14H,1,9-11,13H2,2-4H3
• InChIKey: YCMJDRLIBAKURW-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-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5642607
• LogD (pH = 7.4): 2.5642622
• Log P: 2.5642622
• 摩尔折射率: 121.1088 cm^3
• 极化性: 41.01043 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8