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

• ChemBase编号: 637573
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC1CCCCC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1)CC
• InChI: InChI=1S/C19H28N4O2S/c1-4-13(10-25-3)22-17-15-12(2)16(26-19(15)21-11-20-17)18(24)23-14-8-6-5-7-9-14/h11,13-14H,4-10H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: VJXHBDFUIMHSLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7706196
• LogD (pH = 7.4): 3.7720098
• Log P: 3.7720275
• 摩尔折射率: 106.3232 cm^3
• 极化性: 40.038605 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 4.0
• LOG S: -4.92
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5