2-(4-{[2-hydroxy-3-(pyrrolidin-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 362235
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(cc(n1)C)NCC(CN1CCCC1)O)c1c(O)cccc1
• Canonical SMILES: OC(CN1CCCC1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O2/c1-13-10-17(19-11-14(23)12-22-8-4-5-9-22)21-18(20-13)15-6-2-3-7-16(15)24/h2-3,6-7,10,14,23-24H,4-5,8-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: ZHDQNLBYMOYVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-hydroxy-3-(pyrrolidin-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[2-hydroxy-3-(pyrrolidin-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-{4-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.337091
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0937307
• LogD (pH = 7.4): 0.60946345
• Log P: 0.7662287
• 摩尔折射率: 106.7357 cm^3
• 极化性: 36.62733 Å^3
• 极化表面积: 81.51 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: 3.01
• LOG S: -0.02
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6