2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 822108
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)C2CCC2)C[C@@H]([C@H](C1)NC(=O)Cc1nc([nH]c(=O)c1)N)C1CC1
• Canonical SMILES: O=C(Cc1nc(N)[nH]c(=O)c1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H25N5O3/c19-18-20-12(7-16(25)22-18)6-15(24)21-14-9-23(8-13(14)10-4-5-10)17(26)11-2-1-3-11/h7,10-11,13-14H,1-6,8-9H2,(H,21,24)(H3,19,20,22,25)/t13-,14+/m1/s1
• InChIKey: OPQKTPNTRLWREE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.141166
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6586806
• LogD (pH = 7.4): -0.6503146
• Log P: -0.6431775
• 摩尔折射率: 95.3428 cm^3
• 极化性: 36.28945 Å^3
• 极化表面积: 116.89 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: 4
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.88
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5