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

• ChemBase编号: 584074
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C(C)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)24(11-12-25)20(26)17-15(3)16-18(21-13-22-19(16)27-17)23-9-7-5-4-6-8-10-23/h13-14,25H,4-12H2,1-3H3
• InChIKey: YSBBBNDAGCGRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N-(2-hydroxyethyl)-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N-(2-hydroxyethyl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-(2-hydroxyethyl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7611914
• LogD (pH = 7.4): 3.7623465
• Log P: 3.7623613
• 摩尔折射率: 111.2579 cm^3
• 极化性: 41.804585 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.51
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4