N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrimidin-4-amine

• ChemBase编号: 437462
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C2(CNc3ncncc3)CCCC2)CCOCC1
• Canonical SMILES: O1CCN(CC1)C1(CCCC1)CNc1ccncn1
• InChI: InChI=1S/C14H22N4O/c1-2-5-14(4-1,18-7-9-19-10-8-18)11-16-13-3-6-15-12-17-13/h3,6,12H,1-2,4-5,7-11H2,(H,15,16,17)
• InChIKey: LBQAYCBHYWDFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrimidin-4-amine
• 别名: N-[(1-morpholin-4-ylcyclopentyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.399244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74389505
• LogD (pH = 7.4): 0.9201516
• Log P: 1.1955857
• 摩尔折射率: 76.626 cm^3
• 极化性: 28.85186 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 1.26
• LOG S: -0.25
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4