4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 529000
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(ncc(CN2CC(OCCC2)CN2CCCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N4OS/c1-22-16-17-9-14(10-18-16)11-20-7-4-8-21-15(13-20)12-19-5-2-3-6-19/h9-10,15H,2-8,11-13H2,1H3
• InChIKey: STKLYLKXPANTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[2-(methylthio)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.983463
• LogD (pH = 7.4): -0.20517822
• Log P: 1.6238037
• 摩尔折射率: 93.1401 cm^3
• 极化性: 35.997032 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.21
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5