2-(2-{1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 426300
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c(N2CC(c3n(CC(=O)N)ccn3)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C17H25N7O2/c1-11(2)26-15-8-14(21-17(19)22-15)23-6-3-4-12(9-23)16-20-5-7-24(16)10-13(18)25/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H2,18,25)(H2,19,21,22)
• InChIKey: HAIZEOOKSQAPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-{2-[1-(2-amino-6-isopropoxypyrimidin-4-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2-amino-6-isopropoxy-4-pyrimidinyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.217989
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0438044
• LogD (pH = 7.4): 0.93417656
• Log P: 1.1371872
• 摩尔折射率: 99.8961 cm^3
• 极化性: 36.770935 Å^3
• 极化表面积: 125.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 125.18 Å^2
• 可自由旋转的化学键: 6