3-methyl-N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]pyridin-2-amine

• ChemBase编号: 863906
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNc1ncccc1C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNc1ncccc1C)C
• InChI: InChI=1S/C16H23N5/c1-4-10-21-12-15(14(3)20-21)11-17-8-9-19-16-13(2)6-5-7-18-16/h4-7,12,17H,1,8-11H2,2-3H3,(H,18,19)
• InChIKey: NLBULHLZVBLRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]pyridin-2-amine
• IUPAC传统名: 3-methyl-N-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]pyridin-2-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 极化性: 32.835052 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1692147
• LogD (pH = 7.4): 0.6598693
• Log P: 1.9867802
• 摩尔折射率: 99.4442 cm^3

Provided by Chembridge

• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.19