2-(2-aminoethyl)-5,6-dimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 407011
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c12c(sc(c2C)C)nc(nc1NC(c1n(ccn1)C)CCC)CCN
• Canonical SMILES: CCCC(c1nccn1C)Nc1nc(CCN)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H26N6S/c1-5-6-13(17-20-9-10-24(17)4)21-16-15-11(2)12(3)25-18(15)23-14(22-16)7-8-19/h9-10,13H,5-8,19H2,1-4H3,(H,21,22,23)
• InChIKey: DRHQMBYAPWGVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(1-methylimidazol-2-yl)butyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.541749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1516925
• LogD (pH = 7.4): 1.8194255
• Log P: 3.8152406
• 摩尔折射率: 104.7133 cm^3
• 极化性: 39.371517 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.04
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7