[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 647053
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(nc(sc1C)C)C(N(Cc1cnc(nc1)N1CCCC1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H25N5S/c1-12(16-13(2)23-14(3)20-16)21(4)11-15-9-18-17(19-10-15)22-7-5-6-8-22/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: KTTYGOMEUOTSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8985432
• LogD (pH = 7.4): 2.928531
• Log P: 2.9861872
• 摩尔折射率: 96.4703 cm^3
• 极化性: 36.092503 Å^3
• 极化表面积: 45.15 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: 2.83
• LOG S: -3.03
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5