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

• ChemBase编号: 865058
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H27N5O3S/c1-13-16-18(21-7-4-9-25-8-2-6-15(25)26)23-12-24-20(16)29-17(13)19(27)22-11-14-5-3-10-28-14/h12,14H,2-11H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: FXNXINWJWBSFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5946665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.030156
• LogD (pH = 7.4): 1.0317059
• Log P: 1.0317258
• 摩尔折射率: 113.6284 cm^3
• 极化性: 42.41106 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: 1.94
• LOG S: -4.16
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8