4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 563694
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCC1CN(C(=O)C1)C1CCCC1)C)C(=O)O
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C18H22N4O3S/c1-10-14-16(20-9-21-17(14)26-15(10)18(24)25)19-7-11-6-13(23)22(8-11)12-4-2-3-5-12/h9,11-12H,2-8H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: QOGNSUMHTMQHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4096005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16999616
• LogD (pH = 7.4): -1.3019688
• Log P: 1.6418599
• 摩尔折射率: 100.2118 cm^3
• 极化性: 37.538723 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5