4-{[(3-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 779045
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-5-4-6-16(9-14)27-3)23-12-24-20(17)29-18(13)21(26)25(2)15-7-8-28-11-15/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: LSOXVGQATJYDTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.506733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7709231
• LogD (pH = 7.4): 2.7723215
• Log P: 2.7723393
• 摩尔折射率: 114.9053 cm^3
• 极化性: 42.94731 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.35
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5