(4-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 865537
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C13H17N5O3/c1-9-2-3-18-11(15-16-13(18)14-9)12(20)17-4-5-21-8-10(6-17)7-19/h2-3,10,19H,4-8H2,1H3
• InChIKey: MCCBGNQNXCWDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2010663
• LogD (pH = 7.4): -2.201066
• Log P: -2.2010658
• 摩尔折射率: 77.8705 cm^3
• 极化性: 27.90023 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.88
• LOG S: -1.03
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 2