N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 330850
• 分子式: C23H26ClN5O2S
• 平均质量: 472.00284
• 单一同位素质量: 471.14957378
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C23H26ClN5O2S/c1-15-19-21(25-9-4-12-29-11-3-7-18(29)30)27-14-28-23(19)32-20(15)22(31)26-10-8-16-5-2-6-17(24)13-16/h2,5-6,13-14H,3-4,7-12H2,1H3,(H,26,31)(H,25,27,28)
• InChIKey: IGYKUNNSDVETLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2287447
• LogD (pH = 7.4): 3.230296
• Log P: 3.2303157
• 摩尔折射率: 129.5461 cm^3
• 极化性: 48.351776 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.2
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9