(3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 556651
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H18N4O2/c1-8-6-16(7-12(8,2)18)10(17)9-4-14-11(13-3)15-5-9/h4-5,8,18H,6-7H2,1-3H3,(H,13,14,15)/t8-,12+/m1/s1
• InChIKey: XSIMTOSDYRVEOK-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.3535795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48280162
• LogD (pH = 7.4): -0.4827091
• Log P: -0.4827079
• 摩尔折射率: 69.6474 cm^3
• 极化性: 25.34566 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: -1.66
• LOG S: -0.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2