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

• ChemBase编号: 611606
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2S/c1-3-26-10-6-9-21-18(25)16-13(2)15-17(23-12-24-19(15)27-16)22-11-14-7-4-5-8-20-14/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: HFGQCLALRNUNGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0344481
• LogD (pH = 7.4): 2.0386462
• Log P: 2.0386999
• 摩尔折射率: 107.9137 cm^3
• 极化性: 40.256924 Å^3
• 极化表面积: 89.03 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: 2.13
• LOG S: -5.42
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7