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

• ChemBase编号: 836150
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2)C(C)C
• InChI: InChI=1S/C21H31N5O3S/c1-14(2)26(11-12-29-4)21(28)18-15(3)17-19(23-13-24-20(17)30-18)22-8-6-10-25-9-5-7-16(25)27/h13-14H,5-12H2,1-4H3,(H,22,23,24)
• InChIKey: BYLCFOYZAGATEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-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: 19.21243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5616757
• LogD (pH = 7.4): 1.5632007
• Log P: 1.5632203
• 摩尔折射率: 120.4813 cm^3
• 极化性: 44.961224 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.13
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8