5-{[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 727944
• 分子式: C18H25ClN6
• 平均质量: 360.8843
• 单一同位素质量: 360.18292251
• SMILES: c1(ncc(cc1Cl)C)N1CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCN(CC1)c1ncc(cc1Cl)C)C
• InChI: InChI=1S/C18H25ClN6/c1-13(2)23-18-21-10-15(11-22-18)12-24-4-6-25(7-5-24)17-16(19)8-14(3)9-20-17/h8-11,13H,4-7,12H2,1-3H3,(H,21,22,23)
• InChIKey: WFHYGFJHHWNHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-{[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4995391
• LogD (pH = 7.4): 3.130512
• Log P: 3.1485703
• 摩尔折射率: 105.1234 cm^3
• 极化性: 38.69381 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 2.93
• LOG S: -3.33
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5