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

• ChemBase编号: 623935
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2nc(nc(c2)C(C)C)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1cc(nc(n1)C)C(C)C)C
• InChI: InChI=1S/C20H30N6/c1-6-7-26-14-18(16(4)23-26)13-24-8-10-25(11-9-24)20-12-19(15(2)3)21-17(5)22-20/h6,12,14-15H,1,7-11,13H2,2-5H3
• InChIKey: MAUUPXQAQDOUGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9489407
• LogD (pH = 7.4): 3.3656209
• Log P: 3.5973465
• 摩尔折射率: 119.202 cm^3
• 极化性: 40.334667 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.03
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6