4-chloro-N,N-dimethyl-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 531966
• 分子式: C16H23ClN4S
• 平均质量: 338.89862
• 单一同位素质量: 338.13319544
• SMILES: n1c(sc(c1Cl)CN(Cc1ncccc1)CC(C)C)N(C)C
• Canonical SMILES: CC(CN(Cc1sc(nc1Cl)N(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C16H23ClN4S/c1-12(2)9-21(10-13-7-5-6-8-18-13)11-14-15(17)19-16(22-14)20(3)4/h5-8,12H,9-11H2,1-4H3
• InChIKey: SXASENZGFFJZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.134699
• LogD (pH = 7.4): 4.10582
• Log P: 4.1549664
• 摩尔折射率: 95.0389 cm^3
• 极化性: 36.136627 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7