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

• ChemBase编号: 713524
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NC1COCC1
• InChI: InChI=1S/C20H26N4O2S/c1-13-16-18(21-9-7-14-5-3-2-4-6-14)22-12-23-20(16)27-17(13)19(25)24-15-8-10-26-11-15/h5,12,15H,2-4,6-11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: NFKYHMMMTKBURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0556219
• LogD (pH = 7.4): 3.0571606
• Log P: 3.0571802
• 摩尔折射率: 110.2058 cm^3
• 极化性: 40.90915 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.99
• LOG S: -5.56
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6