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

• ChemBase编号: 851814
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nccc1N1CC(CC1)O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C16H24N6O/c1-20-11-8-17-14(20)4-3-9-21(2)16-18-7-5-15(19-16)22-10-6-13(23)12-22/h5,7-8,11,13,23H,3-4,6,9-10,12H2,1-2H3
• InChIKey: GIXBLQUMIOKYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.936196
• LogD (pH = 7.4): 0.9077643
• Log P: 1.2256861
• 摩尔折射率: 91.9434 cm^3
• 极化性: 33.545128 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6