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

• ChemBase编号: 765684
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1CCCO1
• InChI: InChI=1S/C20H27N5O3S/c1-13-16-18(22-11-14-5-3-10-28-14)23-12-24-20(16)29-17(13)19(27)21-7-4-9-25-8-2-6-15(25)26/h12,14H,2-11H2,1H3,(H,21,27)(H,22,23,24)
• InChIKey: GAKGMLLCDXBHNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0302331
• LogD (pH = 7.4): 1.0317069
• Log P: 1.0317258
• 摩尔折射率: 113.6284 cm^3
• 极化性: 42.411034 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.35
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8