N2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 502271
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c12c(nc(nc1ccs2)C)NCCNc1cnccc1
• Canonical SMILES: Cc1nc(NCCNc2cccnc2)c2c(n1)ccs2
• InChI: InChI=1S/C14H15N5S/c1-10-18-12-4-8-20-13(12)14(19-10)17-7-6-16-11-3-2-5-15-9-11/h2-5,8-9,16H,6-7H2,1H3,(H,17,18,19)
• InChIKey: KOTSRJNBWGYRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: (2-methylthieno[3,2-d]pyrimidin-4-yl)[2-(pyridin-3-ylamino)ethyl]amine

理论计算性质

JChem

• Log P: 2.1016974
• 摩尔折射率: 82.948 cm^3
• 极化性: 31.129335 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.55965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7313586
• LogD (pH = 7.4): 2.0949998

Provided by Chembridge

• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2