2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 865717
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H33N5O2/c1-14-18(15(2)23-20(21)22-14)9-19(27)25-11-16(17(12-25)13-26)10-24-7-5-3-4-6-8-24/h16-17,26H,3-13H2,1-2H3,(H2,21,22,23)/t16-,17-/m1/s1
• InChIKey: KDAFGUFNMOZZIE-IAGOWNOFSA-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-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.405429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8185406
• LogD (pH = 7.4): -2.5797622
• Log P: -0.21032566
• 摩尔折射率: 108.0887 cm^3
• 极化性: 40.891373 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5