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

• ChemBase编号: 753829
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H29N5O2S/c1-14-17-19(22-10-6-12-26-11-5-9-16(26)27)23-13-24-21(17)29-18(14)20(28)25-15-7-3-2-4-8-15/h13,15H,2-12H2,1H3,(H,25,28)(H,22,23,24)
• InChIKey: BGFUTZHYEJVMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclohexyl-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclohexyl-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): 2.4108388
• LogD (pH = 7.4): 2.4123874
• Log P: 2.4124072
• 摩尔折射率: 116.3879 cm^3
• 极化性: 43.5232 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: 3.33
• LOG S: -4.88
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7