(3R,4R)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 462005
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(C(=O)c2c(nc(nc2)N)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H18N4O2/c1-7-5-16(6-12(7,3)18)10(17)9-4-14-11(13)15-8(9)2/h4,7,18H,5-6H2,1-3H3,(H2,13,14,15)/t7-,12+/m1/s1
• InChIKey: MIXPGIMEVUWDDV-KRTXAFLBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(2-amino-4-methyl-5-pyrimidinyl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.358565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65504766
• LogD (pH = 7.4): -0.6530672
• Log P: -0.6530418
• 摩尔折射率: 68.7455 cm^3
• 极化性: 25.271753 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.4
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 1