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

• ChemBase编号: 484349
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c2c(nc(n1)C)scc2)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1ccs2)Cc1ncccc1C
• InChI: InChI=1S/C16H18N4S/c1-10-5-4-7-17-14(10)9-11(2)18-15-13-6-8-21-16(13)20-12(3)19-15/h4-8,11H,9H2,1-3H3,(H,18,19,20)
• InChIKey: OXXGFSCNHOOACT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.971094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0904973
• LogD (pH = 7.4): 3.6895669
• Log P: 3.7031777
• 摩尔折射率: 87.2396 cm^3
• 极化性: 32.86077 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.57
• LOG S: -3.13
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4