[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 543968
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1c(sc2c1CCCC2)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1nc2c(s1)CCCC2)CCCn1cncc1
• InChI: InChI=1S/C20H25N5S/c1-2-5-19-18(4-1)23-20(26-19)15-25(14-17-6-8-21-9-7-17)12-3-11-24-13-10-22-16-24/h6-10,13,16H,1-5,11-12,14-15H2
• InChIKey: KKNJAKWZOWXALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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): 0.2912598
• LogD (pH = 7.4): 2.2758355
• Log P: 2.5788987
• 摩尔折射率: 105.3942 cm^3
• 极化性: 40.328182 Å^3
• 极化表面积: 46.84 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: 2.42
• LOG S: -1.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8