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

• ChemBase编号: 504768
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCc1ncccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-12-14-16(20-9-10-25-2)22-11-23-18(14)26-15(12)17(24)21-8-6-13-5-3-4-7-19-13/h3-5,7,11H,6,8-10H2,1-2H3,(H,21,24)(H,20,22,23)
• InChIKey: IJNBMGKFCBKJRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.813447
• LogD (pH = 7.4): 1.8583412
• Log P: 1.8589449
• 摩尔折射率: 102.9991 cm^3
• 极化性: 38.422375 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: 1.73
• LOG S: -4.81
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7