4-cyclopentyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 458575
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H27N5/c1-16-5-4-9-21-19(16)15-24-11-13-25(14-12-24)20-22-10-8-18(23-20)17-6-2-3-7-17/h4-5,8-10,17H,2-3,6-7,11-15H2,1H3
• InChIKey: RGJLEHJZYRFIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-cyclopentyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.618641
• LogD (pH = 7.4): 3.5424511
• Log P: 3.5856826
• 摩尔折射率: 101.3144 cm^3
• 极化性: 38.546696 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.27
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4