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

• ChemBase编号: 541860
• 分子式: C17H19ClN4S
• 平均质量: 346.87756
• 单一同位素质量: 346.10189531
• SMILES: n1c(sc(c1Cl)CN(Cc1c2c(nccc2)ccc1)C)N(C)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H19ClN4S/c1-21(2)17-20-16(18)15(23-17)11-22(3)10-12-6-4-8-14-13(12)7-5-9-19-14/h4-9H,10-11H2,1-3H3
• InChIKey: HXRVNQWUOWZMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[methyl(quinolin-5-ylmethyl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[methyl(quinolin-5-ylmethyl)amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[methyl(5-quinolinylmethyl)amino]methyl}-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): 2.4013808
• LogD (pH = 7.4): 3.9492104
• Log P: 4.2045183
• 摩尔折射率: 97.8951 cm^3
• 极化性: 38.115997 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5