2-(2-aminoethyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 378197
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c12c(sc(c2C)C)nc(nc1NCC1c2c(CCO1)cccc2)CCN
• Canonical SMILES: NCCc1nc(NCC2OCCc3c2cccc3)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H24N4OS/c1-12-13(2)26-20-18(12)19(23-17(24-20)7-9-21)22-11-16-15-6-4-3-5-14(15)8-10-25-16/h3-6,16H,7-11,21H2,1-2H3,(H,22,23,24)
• InChIKey: NIRNLGSOPUBWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.777748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97127247
• LogD (pH = 7.4): 2.1240253
• Log P: 4.104782
• 摩尔折射率: 107.9392 cm^3
• 极化性: 40.677315 Å^3
• 极化表面积: 73.06 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: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -3.87
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5