N-(1-benzothiophen-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 583382
• 分子式: C21H22N4O2S2
• 平均质量: 426.55498
• 单一同位素质量: 426.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4O2S2/c1-13-17-19(22-8-5-9-27-2)24-12-25-21(17)29-18(13)20(26)23-11-15-10-14-6-3-4-7-16(14)28-15/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: MCSDKXTXTPIQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.8249907
• LogD (pH = 7.4): 3.826537
• Log P: 3.8265567
• 摩尔折射率: 118.9684 cm^3
• 极化性: 45.45995 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
• Acid pKa: 14.445766
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 4.49
• LOG S: -6.44
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4