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

• ChemBase编号: 523118
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(N2CC(c3n(CC4CC4)ccn3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1CCC2)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N5/c1-4-16-17(5-1)21-13-22-19(16)23-9-2-3-15(12-23)18-20-8-10-24(18)11-14-6-7-14/h8,10,13-15H,1-7,9,11-12H2
• InChIKey: OAKUFMVTSFURMR-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-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8201078
• LogD (pH = 7.4): 2.9507496
• Log P: 3.068296
• 摩尔折射率: 95.7982 cm^3
• 极化性: 35.679306 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4