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

• ChemBase编号: 589531
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H31N5O2/c1-13-15(14(2)22-19(20)21-13)11-18(26)24-10-7-16(17(25)12-24)23-8-5-3-4-6-9-23/h16-17,25H,3-12H2,1-2H3,(H2,20,21,22)/t16-,17-/m1/s1
• InChIKey: UIYUIUACFBKUEW-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)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-(1-azepanyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5132177
• LogD (pH = 7.4): -2.1623807
• Log P: 0.07193991
• 摩尔折射率: 102.7661 cm^3
• 极化性: 39.05328 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3