1-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 556615
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(N(Cc2ncc[nH]2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H18N6O/c1-18(9-11-14-5-6-15-11)13-16-4-2-12(17-13)19-7-3-10(20)8-19/h2,4-6,10,20H,3,7-9H2,1H3,(H,14,15)
• InChIKey: SMYVOLFQNUWDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.604575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2542592
• LogD (pH = 7.4): 0.34673998
• Log P: 0.47633612
• 摩尔折射率: 77.5923 cm^3
• 极化性: 28.191881 Å^3
• 极化表面积: 81.17 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.75
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4