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

• ChemBase编号: 823761
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)CCN(C)C
• InChI: InChI=1S/C19H29N5O2S/c1-5-24(9-8-23(3)4)19(25)16-13(2)15-17(21-12-22-18(15)27-16)20-11-14-7-6-10-26-14/h12,14H,5-11H2,1-4H3,(H,20,21,22)
• InChIKey: OXBVIBXMALJBPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.51906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7574174
• LogD (pH = 7.4): 0.9994179
• Log P: 2.0983527
• 摩尔折射率: 111.2418 cm^3
• 极化性: 41.567677 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.63
• LOG S: -2.77
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6