1-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 459368
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCN1C(=O)NCC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCN1CCNC1=O)C
• InChI: InChI=1S/C18H30N6O/c1-3-4-15-13-21-14(2)22-17(15)23-9-5-16(6-10-23)19-7-11-24-12-8-20-18(24)25/h13,16,19H,3-12H2,1-2H3,(H,20,25)
• InChIKey: DKPKOFAKRUKUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.130686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4970868
• LogD (pH = 7.4): -0.7519236
• Log P: 1.4555085
• 摩尔折射率: 100.3831 cm^3
• 极化性: 37.72311 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.86
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7