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

• ChemBase编号: 559177
• 分子式: C22H24ClN5O2S
• 平均质量: 457.97626
• 单一同位素质量: 457.13392371
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C22H24ClN5O2S/c1-14-18-20(24-9-3-11-28-10-2-4-17(28)29)26-13-27-22(18)31-19(14)21(30)25-12-15-5-7-16(23)8-6-15/h5-8,13H,2-4,9-12H2,1H3,(H,25,30)(H,24,26,27)
• InChIKey: KGJPYOBOUOGGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.72

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.592475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9400868
• LogD (pH = 7.4): 2.9416347
• Log P: 2.9416544
• 摩尔折射率: 124.7911 cm^3
• 极化性: 46.514946 Å^3
• 极化表面积: 87.22 Å^2