1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 719183
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12=NCCCn1c(CC(=O)N1CC(Nc3cc(c(cc3)C)C)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C21H28N4OS/c1-15-6-7-17(11-16(15)2)23-18-5-3-9-24(13-18)20(26)12-19-14-27-21-22-8-4-10-25(19)21/h6-7,11,14,18,23H,3-5,8-10,12-13H2,1-2H3
• InChIKey: FVBKLPFRPJNZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0786784
• LogD (pH = 7.4): 2.3269732
• Log P: 2.4175012
• 摩尔折射率: 115.1229 cm^3
• 极化性: 42.66973 Å^3
• 极化表面积: 47.94 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.2
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4