4-(hydroxymethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}azepan-4-ol

• ChemBase编号: 372406
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C15H20N4O3/c1-11-12(9-16-13-3-6-17-19(11)13)14(21)18-7-2-4-15(22,10-20)5-8-18/h3,6,9,20,22H,2,4-5,7-8,10H2,1H3
• InChIKey: JESHYWKFKDNPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.780423
• LogD (pH = 7.4): -0.7803853
• Log P: -0.78038466
• 摩尔折射率: 92.3459 cm^3
• 极化性: 30.457436 Å^3
• 极化表面积: 90.96 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: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.64
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 2