methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 776544
• 分子式: C21H23N5S
• 平均质量: 377.50582
• 单一同位素质量: 377.16741676
• SMILES: c12c(cnn1cc(cn2)CN(Cc1nc(sc1)C(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H23N5S/c1-15(2)21-24-18(14-27-21)13-25(3)11-16-9-22-20-19(10-23-26(20)12-16)17-7-5-4-6-8-17/h4-10,12,14-15H,11,13H2,1-3H3
• InChIKey: NPHRAPAPYNWZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.457065
• LogD (pH = 7.4): 4.0561233
• Log P: 4.0729194
• 摩尔折射率: 120.3934 cm^3
• 极化性: 43.211617 Å^3
• 极化表面积: 46.32 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.25
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6