4-(4-methylpiperazin-1-yl)-6-[4-(1H-pyrazol-1-yl)phenyl]pyrimidin-2-amine

• ChemBase编号: 361531
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(cc(nc1N)c1ccc(n2nccc2)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N7/c1-23-9-11-24(12-10-23)17-13-16(21-18(19)22-17)14-3-5-15(6-4-14)25-8-2-7-20-25/h2-8,13H,9-12H2,1H3,(H2,19,21,22)
• InChIKey: XWZFEWKNBSOAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-[4-(1H-pyrazol-1-yl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-[4-(pyrazol-1-yl)phenyl]pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[4-(1H-pyrazol-1-yl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.751764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6070735
• LogD (pH = 7.4): 2.0742092
• Log P: 2.5681107
• 摩尔折射率: 101.2868 cm^3
• 极化性: 38.866432 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.32
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 3