2-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 766696
• 分子式: C16H21N5S2
• 平均质量: 347.50144
• 单一同位素质量: 347.1238377
• SMILES: n12c(nc(cc1NCc1nc(sc1)CSC)C(C)C)cc(n2)C
• Canonical SMILES: CSCc1scc(n1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H21N5S2/c1-10(2)13-6-14(21-15(19-13)5-11(3)20-21)17-7-12-8-23-16(18-12)9-22-4/h5-6,8,10,17H,7,9H2,1-4H3
• InChIKey: WFPQWQQWUWAWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9222603
• LogD (pH = 7.4): 2.922676
• Log P: 2.9226813
• 摩尔折射率: 107.8248 cm^3
• 极化性: 36.69189 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.75
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 6