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

• ChemBase编号: 794712
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c12c(c(sc1ncnc2N(CCOc1ccc(cc1)C)C)C(=O)NCC1OCCC1)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(c1ncnc2c1c(C)c(s2)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C23H28N4O3S/c1-15-6-8-17(9-7-15)30-12-10-27(3)21-19-16(2)20(31-23(19)26-14-25-21)22(28)24-13-18-5-4-11-29-18/h6-9,14,18H,4-5,10-13H2,1-3H3,(H,24,28)
• InChIKey: UFUAUBUPOBDEQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.589246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.290753
• LogD (pH = 7.4): 4.2919455
• Log P: 4.2919607
• 摩尔折射率: 123.4056 cm^3
• 极化性: 46.54942 Å^3
• 极化表面积: 76.58 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: 4.31
• LOG S: -6.28
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8