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

• ChemBase编号: 356136
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(sc(c1C)C(=O)NC(c1cnccc1)CCCC)ncn(c2=O)C
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-5-8-14(13-7-6-9-20-10-13)22-17(24)16-12(2)15-18(26-16)21-11-23(3)19(15)25/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,22,24)
• InChIKey: YPEOHYDIGZAVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8812342
• LogD (pH = 7.4): 2.9491115
• Log P: 2.9500685
• 摩尔折射率: 103.4627 cm^3
• 极化性: 38.042862 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.36
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6