1-{2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 612818
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(cn1)CN(CCC1(O)CCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCC1(O)CCCC1
• InChI: InChI=1S/C18H24N4O/c1-22(11-9-18(23)7-3-4-8-18)14-15-12-20-17(21-13-15)16-6-2-5-10-19-16/h2,5-6,10,12-13,23H,3-4,7-9,11,14H2,1H3
• InChIKey: DTDPEBBZNOZNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]ethyl}cyclopentan-1-ol
• 别名: 1-(2-{methyl[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amino}ethyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.470704
• LogD (pH = 7.4): 1.2949747
• Log P: 1.9459184
• 摩尔折射率: 101.6077 cm^3
• 极化性: 35.92362 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.06
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6