1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-3-hydroxypropan-1-one

• ChemBase编号: 552034
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)CCO)C[C@H](Nc2nc(nc(c2)C)N)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cc(C)nc(n1)N)C(=O)CCO
• InChI: InChI=1S/C15H25N5O2/c1-3-4-11-8-20(14(22)5-6-21)9-12(11)18-13-7-10(2)17-15(16)19-13/h7,11-12,21H,3-6,8-9H2,1-2H3,(H3,16,17,18,19)/t11-,12-/m0/s1
• InChIKey: FLORKQWSCKKJBQ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-3-hydroxypropan-1-one
• 别名: 3-{(3R*,4S*)-3-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-propyl-1-pyrrolidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.748323
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7764523
• LogD (pH = 7.4): -0.6865398
• Log P: 0.08016766
• 摩尔折射率: 87.3444 cm^3
• 极化性: 32.126896 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.62
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6