4-cyclopentyl-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 607551
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H23N5/c1-2-4-13(3-1)15-5-8-20-17(21-15)22-11-6-14(7-12-22)16-18-9-10-19-16/h5,8-10,13-14H,1-4,6-7,11-12H2,(H,18,19)
• InChIKey: XOGKOHOTFFQFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
• 别名: 4-cyclopentyl-2-[4-(1H-imidazol-2-yl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.589555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9131933
• LogD (pH = 7.4): 2.724452
• Log P: 2.911166
• 摩尔折射率: 87.4813 cm^3
• 极化性: 32.886852 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3