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

• ChemBase编号: 344796
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2)C
• InChI: InChI=1S/C20H29N5O2S/c1-4-5-10-24(3)20(27)17-14(2)16-18(22-13-23-19(16)28-17)21-9-7-12-25-11-6-8-15(25)26/h13H,4-12H2,1-3H3,(H,21,22,23)
• InChIKey: WRBOAHMKMRNSFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.213058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1591606
• LogD (pH = 7.4): 2.1606922
• Log P: 2.1607118
• 摩尔折射率: 114.144 cm^3
• 极化性: 42.40774 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7