2-[4-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 333218
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nc(cc(n1)C)NCc1nc2c(cn1)CCC2)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2ncc3c(n2)CCC3)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H19N5O/c1-12-9-17(24-19(22-12)14-6-2-3-8-16(14)25)21-11-18-20-10-13-5-4-7-15(13)23-18/h2-3,6,8-10,25H,4-5,7,11H2,1H3,(H,21,22,24)
• InChIKey: YSKMFLRRUUCFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-{4-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)amino]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.352331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3181326
• LogD (pH = 7.4): 3.284081
• Log P: 3.481497
• 摩尔折射率: 108.4581 cm^3
• 极化性: 36.60373 Å^3
• 极化表面积: 83.82 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: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -2.18
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4