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

• ChemBase编号: 865817
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(N(Cc2ccc(n3nccc3)cc2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H22N6O/c1-23(13-15-3-5-16(6-4-15)25-11-2-9-21-25)19-20-10-7-18(22-19)24-12-8-17(26)14-24/h2-7,9-11,17,26H,8,12-14H2,1H3
• InChIKey: HOSKGEINQXJIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-(2-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}-4-pyrimidinyl)-3-pyrrolidinol

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): 1.4624887
• LogD (pH = 7.4): 2.4954364
• Log P: 2.607458
• 摩尔折射率: 103.6722 cm^3
• 极化性: 38.418655 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5