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

• ChemBase编号: 750361
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(N2CC(c3n(ccn3)CCOC)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H25N5O/c1-24-11-10-22-9-7-19-17(22)14-4-3-8-23(12-14)18-15-5-2-6-16(15)20-13-21-18/h7,9,13-14H,2-6,8,10-12H2,1H3
• InChIKey: JIIGYSACWZIFLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99661446
• LogD (pH = 7.4): 2.1263702
• Log P: 2.2407432
• 摩尔折射率: 94.8997 cm^3
• 极化性: 35.266563 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.32
• LOG S: -2.71
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5