6-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 480937
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(N2CCN(Cc3cc(c(cc3C)OC)C)CC2)cc(nc1N)N
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H26N6O/c1-12-9-15(25-3)13(2)8-14(12)11-23-4-6-24(7-5-23)17-10-16(19)21-18(20)22-17/h8-10H,4-7,11H2,1-3H3,(H4,19,20,21,22)
• InChIKey: KWMICKQVSXFRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-[4-(4-methoxy-2,5-dimethylbenzyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5976928
• LogD (pH = 7.4): 2.250005
• Log P: 2.8083928
• 摩尔折射率: 104.333 cm^3
• 极化性: 37.59355 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.78
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4