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

• ChemBase编号: 403694
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H29N5O3S/c1-16-20-22(25-11-9-17-6-3-7-18(14-17)32-2)27-15-28-24(20)33-21(16)23(31)26-10-5-13-29-12-4-8-19(29)30/h3,6-7,14-15H,4-5,8-13H2,1-2H3,(H,26,31)(H,25,27,28)
• InChIKey: YBJUVXPVAZAHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6299515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4670374
• LogD (pH = 7.4): 2.46858
• Log P: 2.4685998
• 摩尔折射率: 131.2045 cm^3
• 极化性: 48.91685 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 3.43
• LOG S: -5.34
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9