6-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 419670
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C16H24N8/c1-3-4-24-11-13(12(2)21-24)10-22-5-7-23(8-6-22)15-9-14(17)19-16(18)20-15/h3,9,11H,1,4-8,10H2,2H3,(H4,17,18,19,20)
• InChIKey: JOJYVMBTXHVERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6141982
• LogD (pH = 7.4): 0.94799155
• Log P: 1.2297013
• 摩尔折射率: 110.445 cm^3
• 极化性: 35.40341 Å^3
• 极化表面积: 102.12 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: 2
• Log P: 0.69
• LOG S: -1.17
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5