N-(3-ethoxypropyl)-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 389911
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCCCOCC)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCCCOCC)CC
• InChI: InChI=1S/C18H28N4O3S/c1-5-13(10-24-4)22-16-14-12(3)15(26-18(14)21-11-20-16)17(23)19-8-7-9-25-6-2/h11,13H,5-10H2,1-4H3,(H,19,23)(H,20,21,22)
• InChIKey: JWOUIBJGKZSJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-ethoxypropyl)-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3411388
• LogD (pH = 7.4): 2.3425314
• Log P: 2.3425493
• 摩尔折射率: 105.9665 cm^3
• 极化性: 39.63901 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7