N,1-dimethyl-N-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 404054
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c(n2c(n1)scc2)CN(C1CN(CC1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCC(C1)N(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H27N5OS/c1-20-9-6-14(12-20)21(2)13-15-16(19-18-23(15)10-11-25-18)17(24)22-7-4-3-5-8-22/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: VXVOQIQANGAGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,1-dimethyl-N-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-amine
• 别名: N,1-dimethyl-N-{[6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0209332
• LogD (pH = 7.4): -0.36926723
• Log P: 1.1557039
• 摩尔折射率: 113.1601 cm^3
• 极化性: 38.51752 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4