2-({2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)acetic acid

• ChemBase编号: 530740
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: N1(c2nc(NCC(=O)O)ccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: OC(=O)CNc1ccnc(n1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H19N5O2/c14-10-7-18(6-9(10)8-1-2-8)13-15-4-3-11(17-13)16-5-12(19)20/h3-4,8-10H,1-2,5-7,14H2,(H,19,20)(H,15,16,17)/t9-,10+/m1/s1
• InChIKey: ANLFRYQZHUCIGP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)acetic acid
• IUPAC传统名: ({2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)acetic acid
• 别名: N-{2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}glycine

理论计算性质

JChem

• Acid pKa: 3.0949433
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.258129
• LogD (pH = 7.4): -1.9886949
• Log P: -1.9892001
• 摩尔折射率: 75.969 cm^3
• 极化性: 28.021439 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 1.05
• LOG S: -4.19
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5