2-({[2-(propan-2-yl)pyrimidin-4-yl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 366068
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(nccc1CN(Cc1cnccc1)C(CO)CC)C(C)C
• Canonical SMILES: CCC(N(Cc1ccnc(n1)C(C)C)Cc1cccnc1)CO
• InChI: InChI=1S/C18H26N4O/c1-4-17(13-23)22(11-15-6-5-8-19-10-15)12-16-7-9-20-18(21-16)14(2)3/h5-10,14,17,23H,4,11-13H2,1-3H3
• InChIKey: PYDWJEQKOCZYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(propan-2-yl)pyrimidin-4-yl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-{[(2-isopropylpyrimidin-4-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(2-isopropylpyrimidin-4-yl)methyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2518681
• LogD (pH = 7.4): 2.445402
• Log P: 2.5352778
• 摩尔折射率: 92.2594 cm^3
• 极化性: 35.873302 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -0.46
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 8