3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 614925
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(COCC1)CO)C)ncn2
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H23N5O3/c1-11-14(12(2)21-16(19-11)17-10-18-21)3-4-15(23)20-5-6-24-9-13(7-20)8-22/h10,13,22H,3-9H2,1-2H3
• InChIKey: GCYNSZQRWSJHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: {4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58860755
• LogD (pH = 7.4): -0.58860606
• Log P: -0.58860606
• 摩尔折射率: 100.7945 cm^3
• 极化性: 33.48335 Å^3
• 极化表面积: 92.85 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: -0.86
• LOG S: -2.21
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4