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

• ChemBase编号: 614431
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1c(N2CCN(Cc3c(nn(c3)CC=C)C)CC2)ncc(c1N)C#N
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ncc(c(n1)N)C#N)C
• InChI: InChI=1S/C17H22N8/c1-3-4-25-12-15(13(2)22-25)11-23-5-7-24(8-6-23)17-20-10-14(9-18)16(19)21-17/h3,10,12H,1,4-8,11H2,2H3,(H2,19,20,21)
• InChIKey: PGEYTZFTRZLJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05141572
• LogD (pH = 7.4): 1.2112124
• Log P: 1.3202659
• 摩尔折射率: 111.1527 cm^3
• 极化性: 36.10502 Å^3
• 极化表面积: 99.89 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.43
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 5