1-cyclopentyl-4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 712803
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H24N4OS/c1-11-12(2)24-18-16(11)17(20-10-21-18)19-8-13-7-15(23)22(9-13)14-5-3-4-6-14/h10,13-14H,3-9H2,1-2H3,(H,19,20,21)
• InChIKey: WIMWCBCWRKVOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.336035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9977224
• LogD (pH = 7.4): 3.0068195
• Log P: 3.0069368
• 摩尔折射率: 98.2278 cm^3
• 极化性: 36.882 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4