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

• ChemBase编号: 847803
• 分子式: C26H26N4OS
• 平均质量: 442.57584
• 单一同位素质量: 442.18273247
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCCc1cnccc1
• Canonical SMILES: O=c1c2c(ncn1C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCCc1cccnc1
• InChI: InChI=1S/C26H26N4OS/c31-26-24-22-8-7-20(28-11-9-17-4-3-10-27-15-17)14-23(22)32-25(24)29-16-30(26)21-12-18-5-1-2-6-19(18)13-21/h1-6,10,15-16,20-21,28H,7-9,11-14H2
• InChIKey: MPSOFFFFJDSBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-{[2-(pyridin-3-yl)ethyl]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-{[2-(pyridin-3-yl)ethyl]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-{[2-(3-pyridinyl)ethyl]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): 1.1070822
• LogD (pH = 7.4): 1.8850323
• Log P: 4.3267813
• 摩尔折射率: 129.0982 cm^3
• 极化性: 48.3451 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5