N-butyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 491968
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C16H25N5OS/c1-5-6-7-18-15(22)13-11(2)12-14(17-8-9-21(3)4)19-10-20-16(12)23-13/h10H,5-9H2,1-4H3,(H,18,22)(H,17,19,20)
• InChIKey: RLIKWTCQDBWVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.630418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.611013
• LogD (pH = 7.4): 1.0922414
• Log P: 2.4231787
• 摩尔折射率: 97.2154 cm^3
• 极化性: 36.067806 Å^3
• 极化表面积: 70.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.61
• 极化表面积: 70.15 Å^2