11-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 371137
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N1CC2c3n(c(=O)ccc3)CC(C1)C2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCCC1)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H31N5O2S/c1-17-22-24(29-10-5-3-2-4-6-11-29)27-16-28-25(22)34-23(17)26(33)30-13-18-12-19(15-30)20-8-7-9-21(32)31(20)14-18/h7-9,16,18-19H,2-6,10-15H2,1H3
• InChIKey: YUCSUHWPSNKYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: 11-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: 11-{[4-(1-azocanyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

Provided by Chembridge

• LOG S: -5.87
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.71

JChem

• 摩尔折射率: 138.0331 cm^3
• 极化性: 50.77483 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5909326
• LogD (pH = 7.4): 3.5920904
• Log P: 3.5921052