4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 793221
• 分子式: C14H17ClN6O
• 平均质量: 320.77738
• 单一同位素质量: 320.11523687
• SMILES: n1c(N2CCN(c3ncc(cc3)Cl)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C14H17ClN6O/c1-22-13-8-12(18-14(16)19-13)21-6-4-20(5-7-21)11-3-2-10(15)9-17-11/h2-3,8-9H,4-7H2,1H3,(H2,16,18,19)
• InChIKey: UMSYRSDBMVTPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.352137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4189918
• LogD (pH = 7.4): 2.6422195
• Log P: 2.7579527
• 摩尔折射率: 88.3975 cm^3
• 极化性: 31.739805 Å^3
• 极化表面积: 80.4 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: 2.58
• LOG S: -3.74
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 3