N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 819154
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)(C)C)C
• InChI: InChI=1S/C20H31N5O2S/c1-13-15-17(21-9-14-7-6-8-27-14)23-12-24-19(15)28-16(13)18(26)22-10-20(2,3)11-25(4)5/h12,14H,6-11H2,1-5H3,(H,22,26)(H,21,23,24)
• InChIKey: RGJSDUXZDYEKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.621645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7829468
• LogD (pH = 7.4): 0.6360978
• Log P: 2.5495036
• 摩尔折射率: 115.2212 cm^3
• 极化性: 43.404915 Å^3
• 极化表面积: 79.38 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: 3.22
• LOG S: -3.85
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7