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

• ChemBase编号: 413742
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC1CC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC1CC1)CC
• InChI: InChI=1S/C16H22N4O2S/c1-4-10(7-22-3)19-14-12-9(2)13(15(21)20-11-5-6-11)23-16(12)18-8-17-14/h8,10-11H,4-7H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: WIGBQEXMBSXXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4369135
• LogD (pH = 7.4): 2.4383037
• Log P: 2.4383216
• 摩尔折射率: 92.5202 cm^3
• 极化性: 34.531403 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: 2.32
• LOG S: -4.1
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5