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

• ChemBase编号: 663759
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NCC1OCCC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCCC1)NCC1CCCO1
• InChI: InChI=1S/C20H28N4O2S/c1-14-16-18(24-9-5-3-2-4-6-10-24)22-13-23-20(16)27-17(14)19(25)21-12-15-8-7-11-26-15/h13,15H,2-12H2,1H3,(H,21,25)
• InChIKey: SMVRIJKZLFOXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.588878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8728042
• LogD (pH = 7.4): 3.8739784
• Log P: 3.8739934
• 摩尔折射率: 109.1562 cm^3
• 极化性: 41.15367 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4