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

• ChemBase编号: 410929
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: C1Cc2c(C1)c(ncn2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H23N5/c1-3-15-16(4-1)18-13-19-17(15)21-10-5-14(6-11-21)7-12-22-9-2-8-20-22/h2,8-9,13-14H,1,3-7,10-12H2
• InChIKey: ITROWNQUVXZGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 4-{4-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.3750772
• LogD (pH = 7.4): 2.6927104
• Log P: 2.6987965
• 摩尔折射率: 99.8422 cm^3
• 极化性: 32.797832 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: 2.26
• LOG S: -3.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4