N-cyclooctyl-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 498102
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C23H33N5O2S/c1-16-19-21(24-12-8-14-28-13-7-11-18(28)29)25-15-26-23(19)31-20(16)22(30)27-17-9-5-3-2-4-6-10-17/h15,17H,2-14H2,1H3,(H,27,30)(H,24,25,26)
• InChIKey: DAZISQHDQDZOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclooctyl-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclooctyl-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.299976
• LogD (pH = 7.4): 3.3015246
• Log P: 3.3015447
• 摩尔折射率: 125.5899 cm^3
• 极化性: 47.19605 Å^3
• 极化表面积: 87.22 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: 4.44
• LOG S: -5.37
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7