11-(benzylamino)-4-cyclopentyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 594125
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCc1ccccc1
• Canonical SMILES: O=c1c2c(ncn1C1CCCC1)sc1c2CCC(C1)NCc1ccccc1
• InChI: InChI=1S/C22H25N3OS/c26-22-20-18-11-10-16(23-13-15-6-2-1-3-7-15)12-19(18)27-21(20)24-14-25(22)17-8-4-5-9-17/h1-3,6-7,14,16-17,23H,4-5,8-13H2
• InChIKey: OSFMPMBEEYDOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(benzylamino)-4-cyclopentyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(benzylamino)-4-cyclopentyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(benzylamino)-3-cyclopentyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.304229
• LogD (pH = 7.4): 2.272314
• Log P: 4.4977045
• 摩尔折射率: 110.5659 cm^3
• 极化性: 41.568836 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.26
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4