4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 564195
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C)C
• InChI: InChI=1S/C20H28N4OS/c1-13(2)24(4)20(25)17-14(3)16-18(22-12-23-19(16)26-17)21-11-10-15-8-6-5-7-9-15/h8,12-13H,5-7,9-11H2,1-4H3,(H,21,22,23)
• InChIKey: WKKSESHQFIAIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.033289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1514726
• LogD (pH = 7.4): 4.1529937
• Log P: 4.1530128
• 摩尔折射率: 110.6598 cm^3
• 极化性: 40.929775 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5