4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 402264
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c12c(sc(c2C)C)nc(nc1NCC1CN(C(=O)C1)CCOC)CCN
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nc(CCN)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H27N5O2S/c1-11-12(2)26-18-16(11)17(21-14(22-18)4-5-19)20-9-13-8-15(24)23(10-13)6-7-25-3/h13H,4-10,19H2,1-3H3,(H,20,21,22)
• InChIKey: ZIEKIGRNYCDXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.5762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6406895
• LogD (pH = 7.4): -0.48795217
• Log P: 1.4929231
• 摩尔折射率: 105.5416 cm^3
• 极化性: 39.766388 Å^3
• 极化表面积: 93.37 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: 2
• Log P: 1.63
• LOG S: -3.35
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 8