{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amine

• ChemBase编号: 342332
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c12=NCCCn1c(cs2)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1csc2=NCCCn12)C
• InChI: InChI=1S/C16H23N5S/c1-3-8-20-11-14(13(2)19-20)10-17-7-5-15-12-22-16-18-6-4-9-21(15)16/h3,11-12,17H,1,4-10H2,2H3
• InChIKey: DTRVQMKKTWVEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.48511
• LogD (pH = 7.4): -0.94344634
• Log P: 1.0056988
• 摩尔折射率: 106.0069 cm^3
• 极化性: 35.529922 Å^3
• 极化表面积: 45.45 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.21
• 极化表面积: 45.45 Å^2
• 可自由旋转的化学键: 7