(1R,2S)-1-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 842920
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12c(sc3c2CCNC3)ncnc1N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1ncnc3c1c1CCNCc1s3)cccc2
• InChI: InChI=1S/C18H18N4OS/c23-13-7-10-3-1-2-4-11(10)16(13)22-17-15-12-5-6-19-8-14(12)24-18(15)21-9-20-17/h1-4,9,13,16,19,23H,5-8H2,(H,20,21,22)/t13-,16+/m0/s1
• InChIKey: DPKOBUZWUGKHTQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.328899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.72920305
• LogD (pH = 7.4): 0.7768457
• Log P: 2.2849286
• 摩尔折射率: 96.4189 cm^3
• 极化性: 36.3559 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.21
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 2