(3R,4R)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 593609
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H20N4O/c1-8-6-16(7-12(8,3)17)11-14-9(2)5-10(13-4)15-11/h5,8,17H,6-7H2,1-4H3,(H,13,14,15)/t8-,12+/m1/s1
• InChIKey: UWOAQTRFJSVHDK-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.3689995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71922225
• LogD (pH = 7.4): 0.5452918
• Log P: 1.0531713
• 摩尔折射率: 70.1092 cm^3
• 极化性: 25.367695 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.9
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2