5-methanesulfonyl-2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 482507
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1CN(CCOC1)C)C
• Canonical SMILES: CN1CCOCC(C1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-10-14-7-12(21(3,18)19)13(16-10)15-6-11-8-17(2)4-5-20-9-11/h7,11H,4-6,8-9H2,1-3H3,(H,14,15,16)
• InChIKey: GHPOIEGPCSCCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine
• 别名: 2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.669987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8491702
• LogD (pH = 7.4): -0.7487892
• Log P: -0.6790841
• 摩尔折射率: 83.5086 cm^3
• 极化性: 31.86526 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -0.67
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4