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

• ChemBase编号: 563798
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCN(C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H27N5O2S/c1-14-17-19(22-9-8-15-6-5-7-16(12-15)28-4)24-13-25-21(17)29-18(14)20(27)23-10-11-26(2)3/h5-7,12-13H,8-11H2,1-4H3,(H,23,27)(H,22,24,25)
• InChIKey: QFPVYEZSXWNNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06541704
• LogD (pH = 7.4): 1.8155385
• Log P: 2.9547427
• 摩尔折射率: 119.1726 cm^3
• 极化性: 44.41739 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.48
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7