4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 555549
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(ncn(c1=O)Cc1c(n(nc1)C)C)sc1c2CCNC1
• Canonical SMILES: Cn1ncc(c1C)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H17N5OS/c1-9-10(5-18-19(9)2)7-20-8-17-14-13(15(20)21)11-3-4-16-6-12(11)22-14/h5,8,16H,3-4,6-7H2,1-2H3
• InChIKey: WUBXOCBKOGXPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): -1.6346437
• LogD (pH = 7.4): 0.09212669
• Log P: 0.97742707
• 摩尔折射率: 99.0692 cm^3
• 极化性: 31.70878 Å^3
• 极化表面积: 62.52 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: 1
• Log P: -0.26
• LOG S: -2.59
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2