2,3,5-trimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 451548
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1n2c(=NCCC2)sc1)C
• Canonical SMILES: Cc1cc(NCCc2csc3=NCCCn23)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6S/c1-11-9-15(23-16(20-11)12(2)13(3)21-23)18-7-5-14-10-24-17-19-6-4-8-22(14)17/h9-10,18H,4-8H2,1-3H3
• InChIKey: NHSHKNUSNYTILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19288805
• LogD (pH = 7.4): 1.0586083
• Log P: 1.1748276
• 摩尔折射率: 111.4882 cm^3
• 极化性: 36.79635 Å^3
• 极化表面积: 57.82 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.8
• 极化表面积: 57.82 Å^2
• 可自由旋转的化学键: 4