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

• ChemBase编号: 504285
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(N2CC(OCCC2)CN2CCCCC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: Cc1nc(N2CCCOC(C2)CN2CCCCC2)c2c(n1)nccc2
• InChI: InChI=1S/C19H27N5O/c1-15-21-18-17(7-5-8-20-18)19(22-15)24-11-6-12-25-16(14-24)13-23-9-3-2-4-10-23/h5,7-8,16H,2-4,6,9-14H2,1H3
• InChIKey: OGIIKQGGYMNPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methyl-4-[2-(piperidin-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): -0.4822297
• LogD (pH = 7.4): 1.2706361
• Log P: 2.562585
• 摩尔折射率: 101.3541 cm^3
• 极化性: 38.40427 Å^3
• 极化表面积: 54.38 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: 0.54
• LOG S: -3.17
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3