4-[(3-methoxypropyl)amino]-5-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 754603
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCc1sccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H20N4O2S2/c1-11-13-15(18-6-4-7-23-2)20-10-21-17(13)25-14(11)16(22)19-9-12-5-3-8-24-12/h3,5,8,10H,4,6-7,9H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: NMZVWUQOPCBTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(2-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.461195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.729408
• LogD (pH = 7.4): 2.7309542
• Log P: 2.730974
• 摩尔折射率: 102.7341 cm^3
• 极化性: 37.99723 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: 3.1
• LOG S: -5.3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7