N-[2-(dimethylamino)butyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 360735
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c12c(c(nc(n1)C)NCC(N(C)C)CC)ccs2
• Canonical SMILES: CCC(N(C)C)CNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C13H20N4S/c1-5-10(17(3)4)8-14-12-11-6-7-18-13(11)16-9(2)15-12/h6-7,10H,5,8H2,1-4H3,(H,14,15,16)
• InChIKey: FFMQPVRVCDZHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)butyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)butyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-(2-methylthieno[2,3-d]pyrimidin-4-yl)butane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.950146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65214026
• LogD (pH = 7.4): 0.99863386
• Log P: 2.8554826
• 摩尔折射率: 78.1086 cm^3
• 极化性: 29.528492 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -2.91
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5