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

• ChemBase编号: 512316
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N5/c1-15-5-4-9-20-18(15)23-11-13-24(14-12-23)19-21-10-8-17(22-19)16-6-2-3-7-16/h4-5,8-10,16H,2-3,6-7,11-14H2,1H3
• InChIKey: VQXJIDNJJWDAHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0974793
• LogD (pH = 7.4): 4.1501374
• Log P: 4.2653155
• 摩尔折射率: 98.036 cm^3
• 极化性: 36.31576 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.78
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3