N,N-dimethyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 612466
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(ncc(s1)CN1CCN(Cc2ncccc2C)CC1)N(C)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H25N5S/c1-14-5-4-6-18-16(14)13-22-9-7-21(8-10-22)12-15-11-19-17(23-15)20(2)3/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: IRAPDBLYAOOGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7316563
• LogD (pH = 7.4): 2.2404752
• Log P: 2.4469821
• 摩尔折射率: 96.5199 cm^3
• 极化性: 36.74649 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: 0.48
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5