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

• ChemBase编号: 337706
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCCCOCC
• Canonical SMILES: CCOCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-2-25-11-5-10-21-14-8-9-16-17(12-14)26-19-18(16)20(24)23(13-22-19)15-6-3-4-7-15/h13-15,21H,2-12H2,1H3
• InChIKey: FXSPNROHOKMATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-11-[(3-ethoxypropyl)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-[(3-ethoxypropyl)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-[(3-ethoxypropyl)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): -0.07160565
• LogD (pH = 7.4): 0.6936346
• Log P: 3.1430235
• 摩尔折射率: 106.6108 cm^3
• 极化性: 40.0527 Å^3
• 极化表面积: 53.93 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: -4.64
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5