N,5-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 563723
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C19H19N3O2S/c1-11-15-17(23)20-10-21-18(15)25-16(11)19(24)22(2)14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,10,14H,5,7,9H2,1-2H3,(H,20,21,23)
• InChIKey: FRWNVQXSEMMYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-4-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3282528
• LogD (pH = 7.4): 3.3267343
• Log P: 3.328299
• 摩尔折射率: 99.6566 cm^3
• 极化性: 36.28612 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2