({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 765481
• 分子式: C18H19ClN6S
• 平均质量: 386.90166
• 单一同位素质量: 386.10804332
• SMILES: n1c2n(c(c1Cl)CN(Cc1ccncc1)CCCn1cncc1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN(Cc1ccncc1)CCCn1ccnc1)ccs2
• InChI: InChI=1S/C18H19ClN6S/c19-17-16(25-10-11-26-18(25)22-17)13-24(12-15-2-4-20-5-3-15)8-1-7-23-9-6-21-14-23/h2-6,9-11,14H,1,7-8,12-13H2
• InChIKey: CINGTRGBGLDLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18203628
• LogD (pH = 7.4): 1.8026186
• Log P: 1.9525578
• 摩尔折射率: 117.0603 cm^3
• 极化性: 39.694748 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.47
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 8