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

• ChemBase编号: 619048
• 分子式: C26H28N4OS2
• 平均质量: 476.65672
• 单一同位素质量: 476.17045354
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=c1c2c(ncn1C1CCCC1)sc1c2CCC(C1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C26H28N4OS2/c31-26-24-21-11-10-18(13-22(21)33-25(24)28-16-30(26)20-8-4-5-9-20)27-14-19-15-32-23(29-19)12-17-6-2-1-3-7-17/h1-3,6-7,15-16,18,20,27H,4-5,8-14H2
• InChIKey: METFCJHINMHGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-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-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-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-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5966856
• LogD (pH = 7.4): 4.3250237
• Log P: 5.1953735
• 摩尔折射率: 134.4147 cm^3
• 极化性: 50.705353 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6