4-{[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 414159
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(c(C(=O)O)cncn1)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1ncncc1C(=O)O)C
• InChI: InChI=1S/C12H18N4O3/c1-3-19-10-6-16(2)5-9(10)15-11-8(12(17)18)4-13-7-14-11/h4,7,9-10H,3,5-6H2,1-2H3,(H,17,18)(H,13,14,15)/t9-,10-/m0/s1
• InChIKey: QXCIRXLFERUGQI-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3026116
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1117575
• LogD (pH = 7.4): -2.0680408
• Log P: -2.0114133
• 摩尔折射率: 71.6684 cm^3
• 极化性: 26.45838 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.24
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5