N-butyl-N,5-dimethyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 852544
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCC=C)ncn2)C
• InChI: InChI=1S/C16H22N4OS/c1-5-7-9-20(4)16(21)13-11(3)12-14(17-8-6-2)18-10-19-15(12)22-13/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18,19)
• InChIKey: VRBFEXOTIJEZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-dimethyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-N,5-dimethyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.97334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3580222
• LogD (pH = 7.4): 3.359442
• Log P: 3.35946
• 摩尔折射率: 93.2557 cm^3
• 极化性: 34.295727 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5