(3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 591774
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(c2nc(nc(c2)OC)N)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1cc(nc(n1)N)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H20N4O2/c1-8-6-17(7-13(8,18)9-3-4-9)10-5-11(19-2)16-12(14)15-10/h5,8-9,18H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t8-,13+/m1/s1
• InChIKey: HZXQCICVJGAQJS-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.935161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17873512
• LogD (pH = 7.4): 1.3668171
• Log P: 1.4806526
• 摩尔折射率: 73.9944 cm^3
• 极化性: 27.264887 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 1.24
• LOG S: -2.19
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3