N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 634439
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: N1(CC(CNc2ncncc2)CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCC(C1)CNc1ccncn1
• InChI: InChI=1S/C14H22N4/c1-2-4-13(3-1)18-8-6-12(10-18)9-16-14-5-7-15-11-17-14/h5,7,11-13H,1-4,6,8-10H2,(H,15,16,17)
• InChIKey: CXBFEGNOKLYTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• 别名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.996214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.105497
• LogD (pH = 7.4): -1.0430918
• Log P: 1.556068
• 摩尔折射率: 75.2121 cm^3
• 极化性: 28.159302 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.3
• LOG S: -1.56
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4