3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 597716
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCN(c2ncccn2)CCC1)C)O
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O2/c1-13-15(14(2)22-18(26)21-13)5-6-16(25)23-9-4-10-24(12-11-23)17-19-7-3-8-20-17/h3,7-8H,4-6,9-12H2,1-2H3,(H,21,22,26)
• InChIKey: LLEPMFFRSJBSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-[3-oxo-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propyl]pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.96170825
• LogD (pH = 7.4): 0.96387005
• Log P: 0.9638982
• 摩尔折射率: 99.3807 cm^3
• 极化性: 36.870754 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.04
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4