N-(oxolan-2-ylmethyl)-3-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

• ChemBase编号: 505963
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H26N4O2S/c24-17(20-12-15-2-1-10-25-15)4-3-14-5-8-23(9-6-14)19-18-16(7-11-26-18)21-13-22-19/h7,11,13-15H,1-6,8-10,12H2,(H,20,24)
• InChIKey: SOLDDSRJMKXTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-3-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.605379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5482497
• LogD (pH = 7.4): 2.5556204
• Log P: 2.5557153
• 摩尔折射率: 102.9641 cm^3
• 极化性: 40.240406 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.07
• LOG S: -3.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6