N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 822563
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(NC(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CCN(CC1)c1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C15H20N6O2S/c1-9-17-11(8-24-9)6-13(22)18-10-2-4-21(5-3-10)12-7-14(23)20-15(16)19-12/h7-8,10H,2-6H2,1H3,(H,18,22)(H3,16,19,20,23)
• InChIKey: PIGFZJSPAPFBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)-4-piperidinyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.05381
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.53331524
• LogD (pH = 7.4): -0.44894013
• Log P: -0.43896177
• 摩尔折射率: 99.9784 cm^3
• 极化性: 33.94819 Å^3
• 极化表面积: 112.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.16
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4