N-(1-methoxybutan-2-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 763475
• 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)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)CC
• InChI: InChI=1S/C19H23N5O2S/c1-4-13(10-26-3)24-18(25)16-12(2)15-17(22-11-23-19(15)27-16)21-9-14-7-5-6-8-20-14/h5-8,11,13H,4,9-10H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: NPSPBDBCXPLSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-5-methyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.697389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5567818
• LogD (pH = 7.4): 2.560976
• Log P: 2.5610297
• 摩尔折射率: 107.2425 cm^3
• 极化性: 40.256935 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.66
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6