4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 687769
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(N2CC(C(=O)c3n(ccn3)C)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)25-14-9-13(20-17(18)21-14)23-7-4-5-12(10-23)15(24)16-19-6-8-22(16)3/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H2,18,20,21)
• InChIKey: VDISZXPOOOZJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: [1-(2-amino-6-isopropoxypyrimidin-4-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

Provided by Chembridge

• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.489061
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8840961
• LogD (pH = 7.4): 2.1383991
• Log P: 2.2782743
• 摩尔折射率: 97.4286 cm^3
• 极化性: 35.608227 Å^3
• 极化表面积: 99.16 Å^2