N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 416499
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: N1(c2nc(ccn2)N)C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)N
• InChI: InChI=1S/C13H19N5O2/c14-11-3-4-15-13(17-11)18-5-9(8-1-2-8)10(6-18)16-12(20)7-19/h3-4,8-10,19H,1-2,5-7H2,(H,16,20)(H2,14,15,17)/t9-,10+/m1/s1
• InChIKey: ZZTIOCNNIHSPHD-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.373419
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7551632
• LogD (pH = 7.4): -0.6798447
• Log P: -0.49790105
• 摩尔折射率: 75.537 cm^3
• 极化性: 27.822365 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.52
• LOG S: -1.67
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4