4-benzyl-11-{[2-(pyridin-2-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 417886
• 分子式: C24H24N4OS
• 平均质量: 416.53856
• 单一同位素质量: 416.16708241
• SMILES: c12c(ncn(c1=O)Cc1ccccc1)sc1c2CCC(C1)NCCc1ncccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4OS/c29-24-22-20-10-9-19(26-13-11-18-8-4-5-12-25-18)14-21(20)30-23(22)27-16-28(24)15-17-6-2-1-3-7-17/h1-8,12,16,19,26H,9-11,13-15H2
• InChIKey: MQCJXOALGNPFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-11-{[2-(pyridin-2-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-benzyl-11-{[2-(pyridin-2-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-benzyl-7-{[2-(2-pyridinyl)ethyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7523209
• LogD (pH = 7.4): 1.6443696
• Log P: 3.968288
• 摩尔折射率: 120.7856 cm^3
• 极化性: 45.391865 Å^3
• 极化表面积: 57.59 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: 2.2
• LOG S: -5.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6