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

• ChemBase编号: 753473
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: CC(CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCCC1)C
• InChI: InChI=1S/C19H27N3OS/c1-12(2)10-20-13-7-8-15-16(9-13)24-18-17(15)19(23)22(11-21-18)14-5-3-4-6-14/h11-14,20H,3-10H2,1-2H3
• InChIKey: VUJOJHIOTAJMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-11-[(2-methylpropyl)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-cyclopentyl-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-cyclopentyl-7-(isobutylamino)-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): 0.7889185
• LogD (pH = 7.4): 1.3229842
• Log P: 4.0175347
• 摩尔折射率: 99.6975 cm^3
• 极化性: 37.50678 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: 3.11
• LOG S: -4.42
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3