4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 831114
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(N2CCC(c3n(CC4CC4)ccn3)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)26-17-11-16(22-19(20)23-17)24-8-5-15(6-9-24)18-21-7-10-25(18)12-14-3-4-14/h7,10-11,13-15H,3-6,8-9,12H2,1-2H3,(H2,20,22,23)
• InChIKey: VMYDVKYNOXIVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-isopropoxypyrimidin-2-amine
• 别名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-isopropoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.34653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8586503
• LogD (pH = 7.4): 2.8471808
• Log P: 3.0908163
• 摩尔折射率: 104.0853 cm^3
• 极化性: 38.392864 Å^3
• 极化表面积: 82.09 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 6