(3S,4R)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 479452
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-10(2)13-8-14(21-18(19)20-13)17(24)22-6-4-12(15(23)9-22)16-11(3)5-7-25-16/h5,7-8,10,12,15,23H,4,6,9H2,1-3H3,(H2,19,20,21)/t12-,15-/m1/s1
• InChIKey: CQOFJTCCQFJEBV-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2-amino-6-isopropylpyrimidine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.354292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.658414
• LogD (pH = 7.4): 2.658867
• Log P: 2.6588726
• 摩尔折射率: 99.7178 cm^3
• 极化性: 37.10597 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: 1.76
• LOG S: -3.33
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3