4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 549005
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCC(C)C)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCC(C)C)CC
• InChI: InChI=1S/C17H26N4O2S/c1-6-12(8-23-5)21-15-13-11(4)14(16(22)18-7-10(2)3)24-17(13)20-9-19-15/h9-10,12H,6-8H2,1-5H3,(H,18,22)(H,19,20,21)
• InChIKey: LQVYHADPUORCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2156498
• LogD (pH = 7.4): 3.2170424
• Log P: 3.2170603
• 摩尔折射率: 99.0532 cm^3
• 极化性: 37.086597 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.25
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5