(1-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

• ChemBase编号: 407991
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(N(CC2(CO)CCCC2)C)c(cnc1N)CC
• Canonical SMILES: OCC1(CCCC1)CN(c1nc(N)ncc1CC)C
• InChI: InChI=1S/C14H24N4O/c1-3-11-8-16-13(15)17-12(11)18(2)9-14(10-19)6-4-5-7-14/h8,19H,3-7,9-10H2,1-2H3,(H2,15,16,17)
• InChIKey: JSLDKXNGWSZJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• 别名: (1-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.069214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0968748
• LogD (pH = 7.4): 2.166627
• Log P: 2.3270314
• 摩尔折射率: 79.0698 cm^3
• 极化性: 29.04486 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.14
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5