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

• ChemBase编号: 432072
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C)C
• InChI: InChI=1S/C19H28N4OS/c1-13(2)22(4)19(24)16-14(3)15-17(20-12-21-18(15)25-16)23-10-8-6-5-7-9-11-23/h12-13H,5-11H2,1-4H3
• InChIKey: FUJITPMBQZXHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.45129
• LogD (pH = 7.4): 4.4524484
• Log P: 4.452463
• 摩尔折射率: 104.9656 cm^3
• 极化性: 39.33191 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2