2-{2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 589829
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H20N6O3/c26-18(27)14-3-6-20-17(11-14)16-4-7-21-19(23-16)24-8-2-10-28-15(12-24)13-25-9-1-5-22-25/h1,3-7,9,11,15H,2,8,10,12-13H2,(H,26,27)
• InChIKey: SOKLVTIHMUWIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6532629
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.081658825
• LogD (pH = 7.4): -1.5210258
• Log P: 1.5088679
• 摩尔折射率: 113.1909 cm^3
• 极化性: 39.42131 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.36
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5