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

• ChemBase编号: 577971
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(ncn(c1=O)CCCn1nc(cc1C)C)sc1c2CCNC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H21N5OS/c1-11-8-12(2)22(20-11)7-3-6-21-10-19-16-15(17(21)23)13-4-5-18-9-14(13)24-16/h8,10,18H,3-7,9H2,1-2H3
• InChIKey: IOUWVEKHIXNOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): -1.369834
• LogD (pH = 7.4): 0.35965082
• Log P: 1.2460047
• 摩尔折射率: 108.0025 cm^3
• 极化性: 35.378815 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.78
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4