5-ethyl-6-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 819705
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCC1CN(CCOC1)C
• Canonical SMILES: CCc1c(C)sc2c1c(NCC1COCCN(C1)C)ncn2
• InChI: InChI=1S/C16H24N4OS/c1-4-13-11(2)22-16-14(13)15(18-10-19-16)17-7-12-8-20(3)5-6-21-9-12/h10,12H,4-9H2,1-3H3,(H,17,18,19)
• InChIKey: RJJDQZWKAWPZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-6-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-ethyl-6-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.193142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07539665
• LogD (pH = 7.4): 1.8538421
• Log P: 2.8182387
• 摩尔折射率: 92.8718 cm^3
• 极化性: 34.931667 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.97
• LOG S: -3.92
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4