N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 700953
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(N2C[C@@H]([C@H](C2)CCC)NC(=O)CCOC)ccnc1N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCOC)c1ccnc(n1)N
• InChI: InChI=1S/C15H25N5O2/c1-3-4-11-9-20(13-5-7-17-15(16)19-13)10-12(11)18-14(21)6-8-22-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,18,21)(H2,16,17,19)/t11-,12-/m0/s1
• InChIKey: KEOUMVRFSOOMRE-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.281459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3083164
• LogD (pH = 7.4): 0.76175064
• Log P: 1.0035137
• 摩尔折射率: 86.8422 cm^3
• 极化性: 32.272545 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.6
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7