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

• ChemBase编号: 325940
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC(C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC(C)C
• InChI: InChI=1S/C15H22N4O2S/c1-9(2)19-14(20)12-10(3)11-13(16-6-5-7-21-4)17-8-18-15(11)22-12/h8-9H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: CWYNEJPGJYAWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.745118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8654349
• LogD (pH = 7.4): 1.8669826
• Log P: 1.8670024
• 摩尔折射率: 90.399 cm^3
• 极化性: 33.415672 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.14
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5