N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 555791
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCC1CC1
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1CC1
• InChI: InChI=1S/C21H24N4O2S/c1-13-17-19(22-10-9-15-5-3-4-6-16(15)27-2)24-12-25-21(17)28-18(13)20(26)23-11-14-7-8-14/h3-6,12,14H,7-11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: AFORLBOETAQLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7151134
• LogD (pH = 7.4): 3.7166557
• Log P: 3.7166755
• 摩尔折射率: 113.0955 cm^3
• 极化性: 42.165325 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.12
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7