4-(3-methylbutyl)-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: 436528
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCCc1ncccc1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccn1)C
• InChI: InChI=1S/C22H28N4OS/c1-15(2)9-12-26-14-25-21-20(22(26)27)18-7-6-17(13-19(18)28-21)24-11-8-16-5-3-4-10-23-16/h3-5,10,14-15,17,24H,6-9,11-13H2,1-2H3
• InChIKey: GFMIQXFACDIIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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): 0.6385922
• LogD (pH = 7.4): 1.5301766
• Log P: 3.854733
• 摩尔折射率: 114.5952 cm^3
• 极化性: 43.168446 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6