N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 676103
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(c2c(nc(n1)C)scc2)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(c1nc(C)nc2c1ccs2)C)C
• InChI: InChI=1S/C17H20N4S/c1-11-5-7-18-14(9-11)10-12(2)21(4)16-15-6-8-22-17(15)20-13(3)19-16/h5-9,12H,10H2,1-4H3
• InChIKey: LGVUZCBMGXZQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]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): 3.5662045
• LogD (pH = 7.4): 4.3250675
• Log P: 4.348969
• 摩尔折射率: 91.4744 cm^3
• 极化性: 34.70163 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.35
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4