4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 663334
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(N2CC(Cn3nccc3)OCCC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: Cc1nc(N2CCCOC(C2)Cn2cccn2)c2c(n1)nccc2
• InChI: InChI=1S/C17H20N6O/c1-13-20-16-15(5-2-6-18-16)17(21-13)22-8-4-10-24-14(11-22)12-23-9-3-7-19-23/h2-3,5-7,9,14H,4,8,10-12H2,1H3
• InChIKey: AXQGAPLNNVKOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.903684
• LogD (pH = 7.4): 1.9038572
• Log P: 1.9038594
• 摩尔折射率: 104.1854 cm^3
• 极化性: 34.72443 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -3.38
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3