N,N-diethyl-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 845583
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)CC
• InChI: InChI=1S/C19H23N5OS/c1-4-24(5-2)19(25)16-13(3)15-17(22-12-23-18(15)26-16)21-11-9-14-8-6-7-10-20-14/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,21,22,23)
• InChIKey: LZCDBEMDDKOUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.909853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5941317
• LogD (pH = 7.4): 2.838894
• Log P: 2.8432124
• 摩尔折射率: 106.3495 cm^3
• 极化性: 39.475033 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.62
• LOG S: -4.76
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5