4-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 430681
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(c(ncnc1)NCC1(N2CCCC2)CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C15H22N4O2/c20-14(21)12-9-16-11-18-13(12)17-10-15(5-1-2-6-15)19-7-3-4-8-19/h9,11H,1-8,10H2,(H,20,21)(H,16,17,18)
• InChIKey: HNQWEOWPQYJOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}amino)pyrimidine-5-carboxylic acid
• 别名: 4-{[(1-pyrrolidin-1-ylcyclopentyl)methyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2977505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7519027
• LogD (pH = 7.4): -0.60650575
• Log P: -0.6084801
• 摩尔折射率: 82.3487 cm^3
• 极化性: 30.511482 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -3.3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5