2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 638206
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H24N4O2/c1-9-7-20(8-16(9,22)12-4-5-12)14(21)6-13-10(2)18-15(17)19-11(13)3/h9,12,22H,4-8H2,1-3H3,(H2,17,18,19)/t9-,16+/m1/s1
• InChIKey: KARZSYRPJKYDJI-ABKXIKBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28889418
• LogD (pH = 7.4): -0.12038482
• Log P: -0.11773693
• 摩尔折射率: 84.5818 cm^3
• 极化性: 32.01466 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.89
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3