3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 491998
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(ncc(CN(CC2(CCNC2)O)C)cn1)NC
• Canonical SMILES: CNc1ncc(cn1)CN(CC1(O)CNCC1)C
• InChI: InChI=1S/C12H21N5O/c1-13-11-15-5-10(6-16-11)7-17(2)9-12(18)3-4-14-8-12/h5-6,14,18H,3-4,7-9H2,1-2H3,(H,13,15,16)
• InChIKey: OLXHFQIGZAVUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-3-ol
• 别名: 3-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.014904
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.556191
• LogD (pH = 7.4): -4.069175
• Log P: -1.0398384
• 摩尔折射率: 72.8777 cm^3
• 极化性: 27.354837 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: 0.6
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5