N-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 669896
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(c2c(nc(n1)C)scc2)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)CC1CCCO1
• InChI: InChI=1S/C15H21N3O2S/c1-11-16-14(13-5-9-21-15(13)17-11)18(6-8-19-2)10-12-4-3-7-20-12/h5,9,12H,3-4,6-8,10H2,1-2H3
• InChIKey: ATKRKNHWKGDEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-2-methyl-N-(tetrahydrofuran-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6949775
• LogD (pH = 7.4): 2.792947
• Log P: 2.7943554
• 摩尔折射率: 84.6797 cm^3
• 极化性: 32.358315 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.72
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6