1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 598732
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(N2CC(Cn3c(ncc3)C)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H23N5/c1-13-18-7-9-21(13)10-14-4-3-8-22(11-14)17-15-5-2-6-16(15)19-12-20-17/h7,9,12,14H,2-6,8,10-11H2,1H3
• InChIKey: GHOXUZVNZFYQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 88.4542 cm^3
• 极化性: 32.72645 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8394025
• LogD (pH = 7.4): 1.9239368
• Log P: 2.174149

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.75