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

• ChemBase编号: 594737
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C20H31N5O2S/c1-4-5-8-24(3)20(26)17-15(2)16-18(22-14-23-19(16)28-17)21-7-6-9-25-10-12-27-13-11-25/h14H,4-13H2,1-3H3,(H,21,22,23)
• InChIKey: FVDAVTSMEGZNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.052 cm^3
• 极化性: 43.40497 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.214113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83970594
• LogD (pH = 7.4): 2.2969358
• Log P: 2.488314

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.85