N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 542002
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: c1(c2c(nc(n1)C)ccs2)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1nc(N(Cc2ccncc2C)C)c2c(n1)ccs2
• InChI: InChI=1S/C15H16N4S/c1-10-8-16-6-4-12(10)9-19(3)15-14-13(5-7-20-14)17-11(2)18-15/h4-8H,9H2,1-3H3
• InChIKey: NPTKIYDVWYAVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[3,2-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): 3.2727592
• LogD (pH = 7.4): 3.6154351
• Log P: 3.6217966
• 摩尔折射率: 82.5538 cm^3
• 极化性: 31.753868 Å^3
• 极化表面积: 41.91 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: 3.15
• LOG S: -2.91
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3