2-(methylsulfanyl)-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 595324
• 分子式: C11H18N4OS
• 平均质量: 254.35182
• 单一同位素质量: 254.12013222
• SMILES: n1c(nccc1NCC1CNCCOC1)SC
• Canonical SMILES: CSc1nccc(n1)NCC1CNCCOC1
• InChI: InChI=1S/C11H18N4OS/c1-17-11-13-3-2-10(15-11)14-7-9-6-12-4-5-16-8-9/h2-3,9,12H,4-8H2,1H3,(H,13,14,15)
• InChIKey: UUUFHWRZDLYZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 2-(methylsulfanyl)-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine
• 别名: 2-(methylthio)-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.645891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.650626
• LogD (pH = 7.4): -1.2148734
• Log P: 0.8948563
• 摩尔折射率: 72.2908 cm^3
• 极化性: 27.138412 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -0.91
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4