6-[(diethylamino)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 707606
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1csc(n1)C)C)CC
• InChI: InChI=1S/C18H24N6OS/c1-5-23(6-2)9-14-7-19-17-16(8-20-24(17)10-14)18(25)22(4)11-15-12-26-13(3)21-15/h7-8,10,12H,5-6,9,11H2,1-4H3
• InChIKey: LWJUCRCXRLRPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6318057
• LogD (pH = 7.4): 0.12959112
• Log P: 1.1937802
• 摩尔折射率: 114.4248 cm^3
• 极化性: 38.794575 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7