2-(4-methyl-6-{[2-(pyrazin-2-yl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 491644
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(cc(n1)C)NCCc1nccnc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2cnccn2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H17N5O/c1-12-10-16(20-7-6-13-11-18-8-9-19-13)22-17(21-12)14-4-2-3-5-15(14)23/h2-5,8-11,23H,6-7H2,1H3,(H,20,21,22)
• InChIKey: DLROXLZWVCQSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[2-(pyrazin-2-yl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[2-(pyrazin-2-yl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-{4-methyl-6-[(2-pyrazin-2-ylethyl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3588476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7413459
• LogD (pH = 7.4): 1.7393048
• Log P: 1.9203035
• 摩尔折射率: 99.6891 cm^3
• 极化性: 33.726345 Å^3
• 极化表面积: 83.82 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: 2.02
• LOG S: -1.41
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 5