2-(4-{[(1R,3R)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 733755
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(cc(n1)C)N[C@H]1C[C@H](N)CC1)c1c(O)cccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H20N4O/c1-10-8-15(19-12-7-6-11(17)9-12)20-16(18-10)13-4-2-3-5-14(13)21/h2-5,8,11-12,21H,6-7,9,17H2,1H3,(H,18,19,20)/t11-,12-/m1/s1
• InChIKey: LHRKXSWCSSXETN-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,3R)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(1R,3R)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(1R*,3R*)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3554516
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.89749813
• LogD (pH = 7.4): 0.74394953
• Log P: 0.97991896
• 摩尔折射率: 94.9097 cm^3
• 极化性: 32.33041 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -1.5
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3