5-chloro-2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 448440
• 分子式: C16H21ClN6
• 平均质量: 332.83114
• 单一同位素质量: 332.15162238
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2ncc(cn2)Cl)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ncc(cn1)Cl)C
• InChI: InChI=1S/C16H21ClN6/c1-3-4-23-12-14(13(2)20-23)11-21-5-7-22(8-6-21)16-18-9-15(17)10-19-16/h3,9-10,12H,1,4-8,11H2,2H3
• InChIKey: NVYIINPENGYDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-chloro-2-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-chloropyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89591897
• LogD (pH = 7.4): 2.1851168
• Log P: 2.3026829
• 摩尔折射率: 105.222 cm^3
• 极化性: 35.023167 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5