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

• ChemBase编号: 784657
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(C(C)C)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)C)CC
• InChI: InChI=1S/C17H26N4O2S/c1-7-12(8-23-6)20-15-13-11(4)14(17(22)21(5)10(2)3)24-16(13)19-9-18-15/h9-10,12H,7-8H2,1-6H3,(H,18,19,20)
• InChIKey: YXHHGRIEYXIGDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.941666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9684258
• LogD (pH = 7.4): 2.9697986
• Log P: 2.9698162
• 摩尔折射率: 99.3731 cm^3
• 极化性: 37.08663 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.73
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4