N-{1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}-N-ethylacetamide

• ChemBase编号: 571666
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: NCCc1nc(N2CCC(C2)N(C(=O)C)CC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H27N5OS/c1-5-23(13(4)24)14-7-9-22(10-14)17-16-11(2)12(3)25-18(16)21-15(20-17)6-8-19/h14H,5-10,19H2,1-4H3
• InChIKey: ABHHTBYJQFAQBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45789236
• LogD (pH = 7.4): 0.6952092
• Log P: 2.6751695
• 摩尔折射率: 103.1436 cm^3
• 极化性: 39.056526 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5