dimethyl({[4-methyl-5-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 749292
• 分子式: C18H25N7OS
• 平均质量: 387.5024
• 单一同位素质量: 387.18412946
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C18H25N7OS/c1-12-15(25-9-10-27-18(25)19-12)17(26)24-7-5-13(6-8-24)16-21-20-14(23(16)4)11-22(2)3/h9-10,13H,5-8,11H2,1-4H3
• InChIKey: YVAXNUXSNDXCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3450258
• LogD (pH = 7.4): -0.35665083
• Log P: -0.30530104
• 摩尔折射率: 119.0275 cm^3
• 极化性: 39.45172 Å^3
• 极化表面积: 71.56 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.35
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4