2-[(3S,4R)-3-(propan-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidine-5-amido}pyrrolidin-1-yl]acetic acid

• ChemBase编号: 793978
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cnc(nc2)NC(C)C)C1)C(C)C)CC(=O)O
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)NC(C)C)CC(=O)O)C
• InChI: InChI=1S/C17H27N5O3/c1-10(2)13-7-22(9-15(23)24)8-14(13)21-16(25)12-5-18-17(19-6-12)20-11(3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,21,25)(H,23,24)(H,18,19,20)/t13-,14+/m1/s1
• InChIKey: OFFLDKZRTLMTHM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-(propan-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidine-5-amido}pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-isopropyl-4-[2-(isopropylamino)pyrimidine-5-amido]pyrrolidin-1-yl]acetic acid
• 别名: [(3S*,4R*)-3-isopropyl-4-({[2-(isopropylamino)-5-pyrimidinyl]carbonyl}amino)-1-pyrrolidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8277942
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0251727
• LogD (pH = 7.4): -2.03214
• Log P: -2.025297
• 摩尔折射率: 96.2409 cm^3
• 极化性: 35.97562 Å^3
• 极化表面积: 107.45 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: 6
• 质子供体: 3
• Log P: 0.88
• LOG S: -4.57
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 7