11-(cyclohexylamino)-4-(2,3-dihydro-1H-inden-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 507540
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NC1CCCCC1
• Canonical SMILES: O=c1c2c(ncn1C1Cc3c(C1)cccc3)sc1c2CCC(C1)NC1CCCCC1
• InChI: InChI=1S/C25H29N3OS/c29-25-23-21-11-10-19(27-18-8-2-1-3-9-18)14-22(21)30-24(23)26-15-28(25)20-12-16-6-4-5-7-17(16)13-20/h4-7,15,18-20,27H,1-3,8-14H2
• InChIKey: MTYSDCQRPLBWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclohexylamino)-4-(2,3-dihydro-1H-inden-2-yl)-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-(cyclohexylamino)-4-(2,3-dihydro-1H-inden-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(cyclohexylamino)-3-(2,3-dihydro-1H-inden-2-yl)-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): 2.1002078
• LogD (pH = 7.4): 2.5928366
• Log P: 5.33059
• 摩尔折射率: 122.9017 cm^3
• 极化性: 46.364017 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3