2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 427473
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)cc(nc1N)N
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H26N6O2/c1-26-15-4-2-3-13(9-15)11-23-6-7-24(12-14(23)5-8-25)17-10-16(19)21-18(20)22-17/h2-4,9-10,14,25H,5-8,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: CBDSFCFQBXAMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,6-diamino-4-pyrimidinyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.892453
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.0184095
• LogD (pH = 7.4): 0.76050556
• Log P: 1.2111747
• 摩尔折射率: 105.0785 cm^3
• 极化性: 38.376537 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.31
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6