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

• ChemBase编号: 396360
• 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(Cc1ncccc1C)C(C)C
• Canonical SMILES: CC(N(c1nc(C)nc2c1ccs2)Cc1ncccc1C)C
• InChI: InChI=1S/C17H20N4S/c1-11(2)21(10-15-12(3)6-5-8-18-15)16-14-7-9-22-17(14)20-13(4)19-16/h5-9,11H,10H2,1-4H3
• InChIKey: JOKPXBKVFCOHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-2-methyl-N-[(3-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-isopropyl-2-methyl-N-[(3-methylpyridin-2-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): 4.356908
• LogD (pH = 7.4): 4.5058813
• Log P: 4.5079727
• 摩尔折射率: 91.5236 cm^3
• 极化性: 34.7782 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: 3.86
• LOG S: -3.48
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4