methyl N-{[(3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl]methyl}carbamate

• ChemBase编号: 455503
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@H](CNC(=O)OC)CC1)O
• Canonical SMILES: COC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H25N5O4/c1-9-12(10(2)20-15(17)19-9)6-14(23)21-5-4-11(13(22)8-21)7-18-16(24)25-3/h11,13,22H,4-8H2,1-3H3,(H,18,24)(H2,17,19,20)/t11-,13+/m0/s1
• InChIKey: QULRCFWMCSCUPH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl]methyl}carbamate
• 别名: methyl ({(3S*,4S*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.349076
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6540941
• LogD (pH = 7.4): -1.4855847
• Log P: -1.482937
• 摩尔折射率: 92.0048 cm^3
• 极化性: 34.733402 Å^3
• 极化表面积: 130.67 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: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.29
• 极化表面积: 130.67 Å^2
• 可自由旋转的化学键: 5