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

• ChemBase编号: 377590
• 分子式: C24H29N3OS
• 平均质量: 407.57156
• 单一同位素质量: 407.20313356
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCCC(C)C
• Canonical SMILES: CC(CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H29N3OS/c1-15(2)9-10-25-18-7-8-20-21(13-18)29-23-22(20)24(28)27(14-26-23)19-11-16-5-3-4-6-17(16)12-19/h3-6,14-15,18-19,25H,7-13H2,1-2H3
• InChIKey: XTRWYWNPLPEVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-[(3-methylbutyl)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-(2,3-dihydro-1H-inden-2-yl)-11-[(3-methylbutyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-methylbutyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.916501
• LogD (pH = 7.4): 2.5105782
• Log P: 5.1422377
• 摩尔折射率: 120.3097 cm^3
• 极化性: 45.251167 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.15
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4