5-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 703255
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNc1nc(C2CCCC2)ccn1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H19N5O2/c21-13-11(9-18-15(22)20-13)5-7-16-14-17-8-6-12(19-14)10-3-1-2-4-10/h6,8-10H,1-5,7H2,(H,16,17,19)(H2,18,20,21,22)
• InChIKey: JQINNOLVMLQFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012744
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0541184
• LogD (pH = 7.4): 1.0671017
• Log P: 1.0683299
• 摩尔折射率: 82.6496 cm^3
• 极化性: 30.620722 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.07
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5