3-[(4-methyl-6-{[1-(pyrazin-2-yl)propan-2-yl]amino}pyrimidin-2-yl)amino]phenol

• ChemBase编号: 863852
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(cc(n1)C)NC(Cc1nccnc1)C)Nc1cc(O)ccc1
• Canonical SMILES: CC(Cc1cnccn1)Nc1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C18H20N6O/c1-12(8-15-11-19-6-7-20-15)21-17-9-13(2)22-18(24-17)23-14-4-3-5-16(25)10-14/h3-7,9-12,25H,8H2,1-2H3,(H2,21,22,23,24)
• InChIKey: RRLLGZRFPVQHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-6-{[1-(pyrazin-2-yl)propan-2-yl]amino}pyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-methyl-6-{[1-(pyrazin-2-yl)propan-2-yl]amino}pyrimidin-2-yl)amino]phenol
• 别名: 3-({4-methyl-6-[(1-methyl-2-pyrazin-2-ylethyl)amino]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.63086
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.928745
• LogD (pH = 7.4): 2.0059881
• Log P: 2.0876756
• 摩尔折射率: 97.129 cm^3
• 极化性: 36.02435 Å^3
• 极化表面积: 95.85 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: 1.35
• LOG S: -3.37
• 极化表面积: 95.85 Å^2
• 可自由旋转的化学键: 6