6-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 824758
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: n1c(N2CCN(Cc3c(c(c(cc3)OC)OC)Cl)CC2)cc(nc1N)N
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H23ClN6O2/c1-25-12-4-3-11(15(18)16(12)26-2)10-23-5-7-24(8-6-23)14-9-13(19)21-17(20)22-14/h3-4,9H,5-8,10H2,1-2H3,(H4,19,20,21,22)
• InChIKey: XZINEEGYBNBOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-[4-(2-chloro-3,4-dimethoxybenzyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.12187263
• LogD (pH = 7.4): 2.079177
• Log P: 2.2279234
• 摩尔折射率: 105.5186 cm^3
• 极化性: 38.521545 Å^3
• 极化表面积: 102.76 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: 2
• Log P: 1.79
• LOG S: -2.48
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5