N,5,6-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 701601
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c12c(sc(c2C)C)ncnc1N(CC1(COC1)C)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C)CC1(C)COC1
• InChI: InChI=1S/C14H19N3OS/c1-9-10(2)19-13-11(9)12(15-8-16-13)17(4)5-14(3)6-18-7-14/h8H,5-7H2,1-4H3
• InChIKey: KJKQVJNOBCVEFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.370042
• LogD (pH = 7.4): 3.3773768
• Log P: 3.3774712
• 摩尔折射率: 79.0362 cm^3
• 极化性: 29.724617 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.28
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3