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

• ChemBase编号: 575875
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(ncn(c1=O)C(Cn1nc(cc1C)C)C)sc1c2CCNC1
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C17H21N5OS/c1-10-6-11(2)22(20-10)8-12(3)21-9-19-16-15(17(21)23)13-4-5-18-7-14(13)24-16/h6,9,12,18H,4-5,7-8H2,1-3H3
• InChIKey: KBYGINPEHDYCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-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-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): -1.0122156
• LogD (pH = 7.4): 0.71726507
• Log P: 1.60262
• 摩尔折射率: 107.5559 cm^3
• 极化性: 35.378765 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.77
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3