3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 698399
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n1(c(nc(n1)C(C)C)Cn1c(=O)c2c(nc1)ccs2)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)Cn1cnc2c(c1=O)scc2)c1ccccn1)C
• InChI: InChI=1S/C17H16N6OS/c1-11(2)16-20-14(23(21-16)13-5-3-4-7-18-13)9-22-10-19-12-6-8-25-15(12)17(22)24/h3-8,10-11H,9H2,1-2H3
• InChIKey: QNTUQGIXSDFRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0470848
• LogD (pH = 7.4): 3.04727
• Log P: 3.0472722
• 摩尔折射率: 98.1438 cm^3
• 极化性: 35.210106 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4