2-{2-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 499969
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(ncc1)C1CCN(c2nc(C3CCCC3)ccn2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c20-17(26)13-25-12-9-21-18(25)15-6-10-24(11-7-15)19-22-8-5-16(23-19)14-3-1-2-4-14/h5,8-9,12,14-15H,1-4,6-7,10-11,13H2,(H2,20,26)
• InChIKey: AILXNJAJCXSTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(4-cyclopentyl-2-pyrimidinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.451491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8583646
• LogD (pH = 7.4): 1.6852928
• Log P: 1.8058827
• 摩尔折射率: 100.2848 cm^3
• 极化性: 37.791187 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5