2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-5,6-dimethyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 410143
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: NCCc1nc(N(CC2CCCO2)CCN(C)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H31N5OS/c1-13-14(2)26-19-17(13)18(21-16(22-19)7-8-20)24(10-9-23(3)4)12-15-6-5-11-25-15/h15H,5-12,20H2,1-4H3
• InChIKey: POUAGMNWCKKVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-5,6-dimethyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-5,6-dimethyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8303688
• LogD (pH = 7.4): 0.06937784
• Log P: 3.3687863
• 摩尔折射率: 109.8119 cm^3
• 极化性: 41.90228 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8